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

C12H14ClF2NO — CID 115364677

IUPACN-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide
SMILESCC(C)(CCl)CNC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14ClF2NO/c1-12(2,6-13)7-16-11(17)8-3-4-9(14)10(15)5-8/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyMCSREMMDNQTPFD-UHFFFAOYSA-N
MW261.70 g/mol
LogP2.96
Rot. Bonds4

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

N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide (PubChem CID 115364677) has the molecular formula C12H14ClF2NO and a molecular weight of 261.70 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide
PubChem CID115364677
Molecular FormulaC12H14ClF2NO
Molecular Weight261.70 g/mol
Exact Mass261.07
IUPAC NameN-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide
SMILESCC(C)(CCl)CNC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14ClF2NO/c1-12(2,6-13)7-16-11(17)8-3-4-9(14)10(15)5-8/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyMCSREMMDNQTPFD-UHFFFAOYSA-N
XLogP2.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 52.96
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

N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide
CID 114149366
3,4-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzamide
CID 103899582
N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide
CID 107729054
3,4-difluoro-N-[(2S)-2-hydroxy-2-phenylpropyl]benzamide
CID 95367981
tert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate
CID 110668981
N-(3-chloro-2,2-dimethylpropyl)-3-hydroxybenzamide
CID 115364515
N-(3-bromo-2,2-dimethylpropyl)-4-chloro-3-fluorobenzamide
CID 107994092
N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide
CID 115364498
2,5-dichloro-N-(3-chloro-2,2-dimethylpropyl)benzamide
CID 115364431
3,4-difluoro-N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]benzamide
CID 96521380
5-chloro-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
CID 82890585
3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-4-methoxybenzamide
CID 75441473

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide?
The IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide (CID 115364677) is N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide.
What is the SMILES notation for N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide?
The canonical SMILES for N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide is CC(C)(CCl)CNC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide?
The InChIKey is MCSREMMDNQTPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO/c1-12(2,6-13)7-16-11(17)8-3-4-9(14)10(15)5-8/h3-5H,6-7H2,1-2H3,(H,16,17).
What are the key properties of N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide?
N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide has a molecular weight of 261.70 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide is sourced from PubChem (CID 115364677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).