1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile

C14H12BrF3N2O — CID 103925258

IUPAC1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H12BrF3N2O/c15-10-1-2-11(12(7-10)14(16,17)18)13(21)20-5-3-9(8-19)4-6-20/h1-2,7,9H,3-6H2
InChIKeyHZWSDZXFWIPGNW-UHFFFAOYSA-N
MW361.16 g/mol
LogP3.84
Rot. Bonds1

About 1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile

1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile (PubChem CID 103925258) has the molecular formula C14H12BrF3N2O and a molecular weight of 361.16 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
PubChem CID103925258
Molecular FormulaC14H12BrF3N2O
Molecular Weight361.16 g/mol
Exact Mass360.01
IUPAC Name1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H12BrF3N2O/c15-10-1-2-11(12(7-10)14(16,17)18)13(21)20-5-3-9(8-19)4-6-20/h1-2,7,9H,3-6H2
InChIKeyHZWSDZXFWIPGNW-UHFFFAOYSA-N
XLogP3.84
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-3-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 81449510
[(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333170
[4-bromo-2-(trifluoromethyl)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 107332906
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107332977
[4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 107332950
[4-bromo-2-(trifluoromethyl)phenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 103925368
[4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 107333137
[4-bromo-2-(trifluoromethyl)phenyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103925332
1-(2-bromofuran-3-carbonyl)piperidine-4-carbonitrile
CID 106852138
1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 39381919
[4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103925363
[2-(aminomethyl)piperidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333113

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile (CID 103925258) is 1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile is N#CC1CCN(C(=O)c2ccc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile?
The InChIKey is HZWSDZXFWIPGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2O/c15-10-1-2-11(12(7-10)14(16,17)18)13(21)20-5-3-9(8-19)4-6-20/h1-2,7,9H,3-6H2.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile?
1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile has a molecular weight of 361.16 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 103925258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).