3-bromo-N-(1-cyano-4-ethylcyclohexyl)-5-fluorobenzamide

C16H18BrFN2O — CID 61120820

IUPAC3-bromo-N-(1-cyano-4-ethylcyclohexyl)-5-fluorobenzamide
SMILESCCC1CCC(C#N)(NC(=O)c2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C16H18BrFN2O/c1-2-11-3-5-16(10-19,6-4-11)20-15(21)12-7-13(17)9-14(18)8-12/h7-9,11H,2-6H2,1H3,(H,20,21)
InChIKeyQDQBQDLBDHPZEW-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.18
Rot. Bonds3

About 3-bromo-N-(1-cyano-4-ethylcyclohexyl)-5-fluorobenzamide

3-bromo-N-(1-cyano-4-ethylcyclohexyl)-5-fluorobenzamide (PubChem CID 61120820) has the molecular formula C16H18BrFN2O and a molecular weight of 353.24 g/mol. Its IUPAC name is 3-bromo-N-(1-cyano-4-ethylcyclohexyl)-5-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-cyano-4-ethylcyclohexyl)-5-fluorobenzamide
PubChem CID61120820
Molecular FormulaC16H18BrFN2O
Molecular Weight353.24 g/mol
Exact Mass352.06
IUPAC Name3-bromo-N-(1-cyano-4-ethylcyclohexyl)-5-fluorobenzamide
SMILESCCC1CCC(C#N)(NC(=O)c2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C16H18BrFN2O/c1-2-11-3-5-16(10-19,6-4-11)20-15(21)12-7-13(17)9-14(18)8-12/h7-9,11H,2-6H2,1H3,(H,20,21)
InChIKeyQDQBQDLBDHPZEW-UHFFFAOYSA-N
XLogP4.18
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-(1-cyano-4-ethylcyclohexyl)pyridine-3-carboxamide
CID 61120747
N-(1-cyano-4-ethylcyclohexyl)acetamide
CID 61120751
2,5-dichloro-N-(1-cyano-4-ethylcyclohexyl)thiophene-3-carboxamide
CID 107961621
N-(1-cyano-4-ethylcyclohexyl)-2,5-dimethylbenzamide
CID 61118969
3-bromo-5-chloro-N-(1-cyanocyclopentyl)benzamide
CID 103827162
N-(1-cyano-4-ethylcyclohexyl)-3-methoxypropanamide
CID 62589490
1-[(3-bromo-5-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 79711393
5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide
CID 114021227
3-bromo-5-fluoro-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 55081283
N-(1-cyano-4-ethylcyclohexyl)cyclooctanecarboxamide
CID 65018223
1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile
CID 54886374
N-(1-cyano-4-ethylcyclohexyl)-4-ethylthiadiazole-5-carboxamide
CID 65205115

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-cyano-4-ethylcyclohexyl)-5-fluorobenzamide?
The IUPAC name of 3-bromo-N-(1-cyano-4-ethylcyclohexyl)-5-fluorobenzamide (CID 61120820) is 3-bromo-N-(1-cyano-4-ethylcyclohexyl)-5-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(1-cyano-4-ethylcyclohexyl)-5-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(1-cyano-4-ethylcyclohexyl)-5-fluorobenzamide is CCC1CCC(C#N)(NC(=O)c2cc(F)cc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-(1-cyano-4-ethylcyclohexyl)-5-fluorobenzamide?
The InChIKey is QDQBQDLBDHPZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O/c1-2-11-3-5-16(10-19,6-4-11)20-15(21)12-7-13(17)9-14(18)8-12/h7-9,11H,2-6H2,1H3,(H,20,21).
What are the key properties of 3-bromo-N-(1-cyano-4-ethylcyclohexyl)-5-fluorobenzamide?
3-bromo-N-(1-cyano-4-ethylcyclohexyl)-5-fluorobenzamide has a molecular weight of 353.24 g/mol, XLogP of 4.18, 3 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-ethylcyclohexyl)-5-fluorobenzamide is sourced from PubChem (CID 61120820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).