N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide

C13H16ClF2NO — CID 114149366

IUPACN-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide
SMILESCC(C)(CCCl)CNC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16ClF2NO/c1-13(2,5-6-14)8-17-12(18)9-3-4-10(15)11(16)7-9/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyRLXCDUWUBFMJLT-UHFFFAOYSA-N
MW275.73 g/mol
LogP3.35
Rot. Bonds5

About N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide

N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide (PubChem CID 114149366) has the molecular formula C13H16ClF2NO and a molecular weight of 275.73 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide
PubChem CID114149366
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide
SMILESCC(C)(CCCl)CNC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16ClF2NO/c1-13(2,5-6-14)8-17-12(18)9-3-4-10(15)11(16)7-9/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyRLXCDUWUBFMJLT-UHFFFAOYSA-N
XLogP3.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide
CID 115364677
3,4-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzamide
CID 103899582
5-chloro-N-(4-chloro-2,2-dimethylbutyl)-2-fluorobenzamide
CID 106143106
3,5-dichloro-N-(4-chloro-2,2-dimethylbutyl)benzamide
CID 114149347
N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide
CID 106142636
3,4-difluoro-N-[(2S)-2-hydroxy-2-phenylpropyl]benzamide
CID 95367981
N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide
CID 106145651
N-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide
CID 106139619
tert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate
CID 110668981
N-(3-bromo-2,2-dimethylpropyl)-4-chloro-3-fluorobenzamide
CID 107994092
3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-4-methoxybenzamide
CID 75441473
N-(4-chloro-2,2-dimethylbutyl)-5-fluoro-2-hydroxybenzamide
CID 106142770

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide (CID 114149366) is N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide is CC(C)(CCCl)CNC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide?
The InChIKey is RLXCDUWUBFMJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO/c1-13(2,5-6-14)8-17-12(18)9-3-4-10(15)11(16)7-9/h3-4,7H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide?
N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide has a molecular weight of 275.73 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide is sourced from PubChem (CID 114149366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).