N-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide

C14H16BrF2NO — CID 112752885

IUPACN-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide
SMILESO=C(NC1CCCC(CBr)C1)c1cccc(F)c1F
InChIInChI=1S/C14H16BrF2NO/c15-8-9-3-1-4-10(7-9)18-14(19)11-5-2-6-12(16)13(11)17/h2,5-6,9-10H,1,3-4,7-8H2,(H,18,19)
InChIKeyOGHFFSIIDNQKDK-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.65
Rot. Bonds3

About N-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide

N-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide (PubChem CID 112752885) has the molecular formula C14H16BrF2NO and a molecular weight of 332.19 g/mol. Its IUPAC name is N-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide
PubChem CID112752885
Molecular FormulaC14H16BrF2NO
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC NameN-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide
SMILESO=C(NC1CCCC(CBr)C1)c1cccc(F)c1F
InChIInChI=1S/C14H16BrF2NO/c15-8-9-3-1-4-10(7-9)18-14(19)11-5-2-6-12(16)13(11)17/h2,5-6,9-10H,1,3-4,7-8H2,(H,18,19)
InChIKeyOGHFFSIIDNQKDK-UHFFFAOYSA-N
XLogP3.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide?
The IUPAC name of N-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide (CID 112752885) is N-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide.
What is the SMILES notation for N-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide?
The canonical SMILES for N-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide is O=C(NC1CCCC(CBr)C1)c1cccc(F)c1F.
What is the InChIKey of N-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide?
The InChIKey is OGHFFSIIDNQKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO/c15-8-9-3-1-4-10(7-9)18-14(19)11-5-2-6-12(16)13(11)17/h2,5-6,9-10H,1,3-4,7-8H2,(H,18,19).
What are the key properties of N-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide?
N-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide has a molecular weight of 332.19 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)cyclohexyl]-2,3-difluorobenzamide is sourced from PubChem (CID 112752885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).