2-Chloro-4-trifluoromethyl-6-(4-trifluoromethylphenyl)-pyrimidine (HCID 57468599)

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Basic information

Standard SMILES: FC(F)(F)c1ccc(-c2cc(C(F)(F)F)nc(Cl)n2)cc1
InChIKey: KYFLIJVPKKBHKS-UHFFFAOYSA-N
Molecular formula: C12H5ClF6N2
Average molar mass: 326.62 g/mol
Monoisotopic mass: 326.0045448

Names & identifiers

Preferred name: 2-Chloro-4-trifluoromethyl-6-(4-trifluoromethylphenyl)-pyrimidine
IUPAC: 2-chloro-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine

Names & synonyms

2-chloro-4-trifluoromethyl-6-(4-trifluoromethylphenyl)-pyrimidineSCHEMBL35678662-chloro-4-(4-trifluoromethyl-phenyl)-6-trifluoromethyl-pyrimidine2-Chloro-4-trifluoromethyl-6-(4-trifluoromethyl-phenyl)-pyrimidine

Database identifiers

PubChem CID: 57468599

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 1
Heavy atoms: 21
Formal charge: 0
Complexity: 351

Related reactions

42 records

New reaction record

HRID 120338As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 136580As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 181983As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 292923As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 698957As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 813081As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 820836As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 951574As reactantValidation data from https://doi.org/10.1039/C8SC04228D

Compound notes

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