3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide

C15H16BrFN2O — CID 107951776

IUPAC3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)c(Br)c1)C1(C#N)CCCCC1
InChIInChI=1S/C15H16BrFN2O/c1-19(15(10-18)7-3-2-4-8-15)14(20)11-5-6-13(17)12(16)9-11/h5-6,9H,2-4,7-8H2,1H3
InChIKeyXRMVYOCXIYOMMB-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.89
Rot. Bonds2

About 3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide

3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide (PubChem CID 107951776) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is 3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide
PubChem CID107951776
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC Name3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)c(Br)c1)C1(C#N)CCCCC1
InChIInChI=1S/C15H16BrFN2O/c1-19(15(10-18)7-3-2-4-8-15)14(20)11-5-6-13(17)12(16)9-11/h5-6,9H,2-4,7-8H2,1H3
InChIKeyXRMVYOCXIYOMMB-UHFFFAOYSA-N
XLogP3.89
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-cyanocyclopentyl)-4-fluoro-N-methylbenzamide
CID 82130674
2-bromo-4-chloro-N-(1-cyanocyclohexyl)-N-methylbenzamide
CID 107988089
3-bromo-N-(1-cyanocyclopentyl)-4-fluorobenzamide
CID 103707335
2,6-dichloro-N-(1-cyanocyclohexyl)-N-methylpyridine-4-carboxamide
CID 61215479
N-(1-cyanocyclobutyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 47793802
N-(1-cyanocyclobutyl)-N-methyl-4-methylsulfinylbenzamide
CID 47445665
3-bromo-N-(cyanomethyl)-N-cyclopentyl-4-fluorobenzamide
CID 103707598
4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide
CID 71391064
3-bromo-N-(1-bromopropan-2-yl)-4-fluoro-N-methylbenzamide
CID 107956806
methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate
CID 103706657
2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 32906515
N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide
CID 104778651

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide?
The IUPAC name of 3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide (CID 107951776) is 3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide is CN(C(=O)c1ccc(F)c(Br)c1)C1(C#N)CCCCC1.
What is the InChIKey of 3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide?
The InChIKey is XRMVYOCXIYOMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c1-19(15(10-18)7-3-2-4-8-15)14(20)11-5-6-13(17)12(16)9-11/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide?
3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide has a molecular weight of 339.21 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 107951776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).