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

C14H16BrClFNO — CID 114147917

IUPAC3-bromo-N-[(4-chlorocyclohexyl)methyl]-4-fluorobenzamide
SMILESO=C(NCC1CCC(Cl)CC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H16BrClFNO/c15-12-7-10(3-6-13(12)17)14(19)18-8-9-1-4-11(16)5-2-9/h3,6-7,9,11H,1-2,4-5,8H2,(H,18,19)
InChIKeyBYEFFDQFEVLOIP-UHFFFAOYSA-N
MW348.64 g/mol
LogP4.12
Rot. Bonds3

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

3-bromo-N-[(4-chlorocyclohexyl)methyl]-4-fluorobenzamide (PubChem CID 114147917) has the molecular formula C14H16BrClFNO and a molecular weight of 348.64 g/mol. Its IUPAC name is 3-bromo-N-[(4-chlorocyclohexyl)methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[(4-chlorocyclohexyl)methyl]-4-fluorobenzamide
PubChem CID114147917
Molecular FormulaC14H16BrClFNO
Molecular Weight348.64 g/mol
Exact Mass347.01
IUPAC Name3-bromo-N-[(4-chlorocyclohexyl)methyl]-4-fluorobenzamide
SMILESO=C(NCC1CCC(Cl)CC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H16BrClFNO/c15-12-7-10(3-6-13(12)17)14(19)18-8-9-1-4-11(16)5-2-9/h3,6-7,9,11H,1-2,4-5,8H2,(H,18,19)
InChIKeyBYEFFDQFEVLOIP-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

4-bromo-3-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 106122391
3-bromo-4-fluoro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 113244888
3-bromo-4-fluoro-N-[(2-methylcyclopropyl)methyl]benzamide
CID 103706830
3-bromo-N-[(4-chlorocyclohexyl)methyl]-5-fluorobenzamide
CID 106133673
3-bromo-N-(2-cyclohexylethyl)-4-fluorobenzamide
CID 107951613
N-[(4-chlorocyclohexyl)methyl]-3-methoxy-4-methylbenzamide
CID 106133824
3,4-difluoro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 103279934
3-bromo-4-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 120943825
N-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide
CID 106133906
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
4-fluoro-N-[(4-hydroxycyclohexyl)methyl]-3-methylbenzamide
CID 114146256
N-(cyclopentylmethyl)-4-fluoro-3-methylbenzamide
CID 55163457

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-chlorocyclohexyl)methyl]-4-fluorobenzamide?
The IUPAC name of 3-bromo-N-[(4-chlorocyclohexyl)methyl]-4-fluorobenzamide (CID 114147917) is 3-bromo-N-[(4-chlorocyclohexyl)methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[(4-chlorocyclohexyl)methyl]-4-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[(4-chlorocyclohexyl)methyl]-4-fluorobenzamide is O=C(NCC1CCC(Cl)CC1)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(4-chlorocyclohexyl)methyl]-4-fluorobenzamide?
The InChIKey is BYEFFDQFEVLOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClFNO/c15-12-7-10(3-6-13(12)17)14(19)18-8-9-1-4-11(16)5-2-9/h3,6-7,9,11H,1-2,4-5,8H2,(H,18,19).
What are the key properties of 3-bromo-N-[(4-chlorocyclohexyl)methyl]-4-fluorobenzamide?
3-bromo-N-[(4-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 3-bromo-N-[(4-chlorocyclohexyl)methyl]-4-fluorobenzamide is sourced from PubChem (CID 114147917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).