2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide

C14H16BrClFNO — CID 106131826

IUPAC2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide
SMILESO=C(NCC1CCCC(Cl)C1)c1ccc(F)cc1Br
InChIInChI=1S/C14H16BrClFNO/c15-13-7-11(17)4-5-12(13)14(19)18-8-9-2-1-3-10(16)6-9/h4-5,7,9-10H,1-3,6,8H2,(H,18,19)
InChIKeyJUBAWLFMVRJEGO-UHFFFAOYSA-N
MW348.64 g/mol
LogP4.12
Rot. Bonds3

About 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide

2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide (PubChem CID 106131826) has the molecular formula C14H16BrClFNO and a molecular weight of 348.64 g/mol. Its IUPAC name is 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide
PubChem CID106131826
Molecular FormulaC14H16BrClFNO
Molecular Weight348.64 g/mol
Exact Mass347.01
IUPAC Name2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide
SMILESO=C(NCC1CCCC(Cl)C1)c1ccc(F)cc1Br
InChIInChI=1S/C14H16BrClFNO/c15-13-7-11(17)4-5-12(13)14(19)18-8-9-2-1-3-10(16)6-9/h4-5,7,9-10H,1-3,6,8H2,(H,18,19)
InChIKeyJUBAWLFMVRJEGO-UHFFFAOYSA-N
XLogP4.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.64
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 106123468
N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide
CID 106132319
2-bromo-4-fluoro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462396
N-[(3-chlorocyclopentyl)methyl]-2,5-difluorobenzamide
CID 106126996
4-bromo-N-[(3-chlorocyclohexyl)methyl]-2-methoxybenzamide
CID 106131969
N-[(3-chlorocyclohexyl)methyl]-3-fluoro-5-methylbenzamide
CID 106132483
N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106127301
1-bromo-2-[(3-chlorocyclohexyl)methyl]-4-fluorobenzene
CID 64515684
2-bromo-N-(2-chlorocyclopentyl)-4-fluorobenzamide
CID 106444049
5-fluoro-2-hydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103739156
N-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide
CID 106132134
2-bromo-4-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 55621618

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide?
The IUPAC name of 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide (CID 106131826) is 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide is O=C(NCC1CCCC(Cl)C1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide?
The InChIKey is JUBAWLFMVRJEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClFNO/c15-13-7-11(17)4-5-12(13)14(19)18-8-9-2-1-3-10(16)6-9/h4-5,7,9-10H,1-3,6,8H2,(H,18,19).
What are the key properties of 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide?
2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide has a molecular weight of 348.64 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide is sourced from PubChem (CID 106131826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).