1-Acetamido-2-nitro-3,5-bis(trifluoromethyl)benzene

HCID 19958574

Notes Reactions

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Basic information

CAS: 179062-11-4
Standard SMILES: CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1[N+](=O)[O-]
InChIKey: AUZXFSTYNRQRBQ-UHFFFAOYSA-N
Molecular formula: C10H6F6N2O3
Average molar mass: 316.16 g/mol
Monoisotopic mass: 316.02826137

Names & identifiers

Preferred name: 1-Acetamido-2-nitro-3,5-bis(trifluoromethyl)benzene
IUPAC: N-[2-nitro-3,5-bis(trifluoromethyl)phenyl]acetamide

Names & synonyms

1-Acetamido-2-nitro-3,5-bis(trifluoromethyl)benzene179062-11-4N-[2-nitro-3,5-bis(trifluoromethyl)phenyl]acetamideSCHEMBL8904052DTXSID401222712MFCD27946309SY499928

Database identifiers

CAS: 179062-11-4
PubChem CID: 19958574
DTXSID: DTXSID401222712

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 74.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Rotatable bonds: 1
Heavy atoms: 21
Formal charge: 0
Complexity: 416

Related reactions

7 records

New reaction record

HRID 53805As productuspto-grants-1997_04

HRID 53806As reactantuspto-grants-1997_04

HRID 54393As productuspto-grants-1997_04

HRID 54394As reactantuspto-grants-1997_04

HRID 186705As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 439524As productuspto-grants-1996_05

HRID 439525As reactantuspto-grants-1996_05

Compound notes

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