3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide

C15H16BrFN2O — CID 107951120

IUPAC3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide
SMILESCC1CCC(C#N)(NC(=O)c2cccc(Br)c2F)CC1
InChIInChI=1S/C15H16BrFN2O/c1-10-5-7-15(9-18,8-6-10)19-14(20)11-3-2-4-12(16)13(11)17/h2-4,10H,5-8H2,1H3,(H,19,20)
InChIKeyFXQVSQNRLQMNJL-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.79
Rot. Bonds2

About 3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide

3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide (PubChem CID 107951120) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is 3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide
PubChem CID107951120
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC Name3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide
SMILESCC1CCC(C#N)(NC(=O)c2cccc(Br)c2F)CC1
InChIInChI=1S/C15H16BrFN2O/c1-10-5-7-15(9-18,8-6-10)19-14(20)11-3-2-4-12(16)13(11)17/h2-4,10H,5-8H2,1H3,(H,19,20)
InChIKeyFXQVSQNRLQMNJL-UHFFFAOYSA-N
XLogP3.79
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide
CID 106547595
3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide
CID 106547570
2-bromo-4-chloro-N-(1-cyano-4-methylcyclohexyl)benzamide
CID 107987700
N-(1-cyano-4-methylcyclohexyl)-2-fluoro-4-methoxybenzamide
CID 102883092
5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide
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N-(1-cyano-4-methylcyclohexyl)-6-methylpyridine-2-carboxamide
CID 61119929
N-(1-cyano-4-methylcyclohexyl)-2,6-dimethylpyridine-3-carboxamide
CID 62830256
2-bromo-N-(4-cyanooxan-4-yl)benzamide
CID 82308733
2-bromo-N-(1-cyanocyclopentyl)-6-fluorobenzamide
CID 115687322
N-(1-cyano-4-methylcyclohexyl)-5-methylthiophene-2-carboxamide
CID 61120141
2-bromo-N-(4-cyano-1-methylpiperidin-4-yl)-5-fluorobenzamide
CID 60967999
3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide
CID 107956670

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide?
The IUPAC name of 3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide (CID 107951120) is 3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide is CC1CCC(C#N)(NC(=O)c2cccc(Br)c2F)CC1.
What is the InChIKey of 3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide?
The InChIKey is FXQVSQNRLQMNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c1-10-5-7-15(9-18,8-6-10)19-14(20)11-3-2-4-12(16)13(11)17/h2-4,10H,5-8H2,1H3,(H,19,20).
What are the key properties of 3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide?
3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide has a molecular weight of 339.21 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide is sourced from PubChem (CID 107951120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).