2-Chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenol

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Basic information

CAS: 91167-58-7
Standard SMILES: Oc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl
InChIKey: QINJMNHNGRWJJR-UHFFFAOYSA-N
Molecular formula: C13H11Cl2FN2O
Average molar mass: 301.14 g/mol
Monoisotopic mass: 300.0232465

Names & identifiers

Preferred name: 2-Chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenol
IUPAC: 2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenol

Names & synonyms

2-Chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenol91167-58-7SCHEMBL7797875DTXSID50238432QINJMNHNGRWJJR-UHFFFAOYSA-N2-chloro-5-(3-chloro-4,5,6,7-tetrahydro-2h-indazol-2-yl)-4-fluorophenol3-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydroindazole3-chloro-2-(4-chloro-2-flouro-5-hydroxyphenyl)-4,5,6,7-tetrahydroindazole3-chloro-2-(4-chloro-2fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydroindazole3-Chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydro-2H-indazole

Database identifiers

CAS: 91167-58-7
PubChem CID: 185078
DTXSID: DTXSID50238432

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 38.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 19
Formal charge: 0
Complexity: 336

Related reactions

10 records

New reaction record

HRID 358542As reactantuspto-grants-1991_03

HRID 365058As reactantuspto-grants-1986_08

HRID 651897As reactantuspto-grants-1987_06

HRID 676181As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 802825As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1195591As reactantuspto-grants-1992_05

HRID 1585808As reactantuspto-grants-1999_08

HRID 1731984As reactantuspto-grants-1986_11

Compound notes

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