3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide

C12H12ClFN2O — CID 113372707

IUPAC3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide
SMILESCC(C)(C#N)CNC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN2O/c1-12(2,6-15)7-16-11(17)8-3-4-10(14)9(13)5-8/h3-5H,7H2,1-2H3,(H,16,17)
InChIKeyFLCKRKRKNNIQHY-UHFFFAOYSA-N
MW254.69 g/mol
LogP2.76
Rot. Bonds3

About 3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide

3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide (PubChem CID 113372707) has the molecular formula C12H12ClFN2O and a molecular weight of 254.69 g/mol. Its IUPAC name is 3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide
PubChem CID113372707
Molecular FormulaC12H12ClFN2O
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide
SMILESCC(C)(C#N)CNC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN2O/c1-12(2,6-15)7-16-11(17)8-3-4-10(14)9(13)5-8/h3-5H,7H2,1-2H3,(H,16,17)
InChIKeyFLCKRKRKNNIQHY-UHFFFAOYSA-N
XLogP2.76
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-4-fluorobenzamide
CID 103840147
3-chloro-4-fluoro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 113263684
2-[(3-chloro-4-fluorobenzoyl)amino]acetic acid
CID 80502677
3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide
CID 107156981
N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide
CID 115364677
3-chloro-4-fluoro-N-(3-methoxypropyl)benzamide
CID 110764723
N-(3-bromo-2,2-dimethylpropyl)-4-chloro-3-fluorobenzamide
CID 107994092
N-(2-amino-2-methylpropyl)-3,4-dichlorobenzamide
CID 81483692
3-[(4-chloro-3-fluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 107997969
1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione
CID 28896606
3-chloro-4-fluoro-N-[(2-hydroxyphenyl)methyl]benzamide
CID 115732894
3-chloro-4-fluoro-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115731912

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide?
The IUPAC name of 3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide (CID 113372707) is 3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide?
The canonical SMILES for 3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide is CC(C)(C#N)CNC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide?
The InChIKey is FLCKRKRKNNIQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O/c1-12(2,6-15)7-16-11(17)8-3-4-10(14)9(13)5-8/h3-5H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide?
3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide has a molecular weight of 254.69 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide is sourced from PubChem (CID 113372707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).