N-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide

C13H14F2N2O — CID 82131693

IUPACN-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide
SMILESCC(C)CC(C#N)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2N2O/c1-8(2)5-10(7-16)17-13(18)9-3-4-11(14)12(15)6-9/h3-4,6,8,10H,5H2,1-2H3,(H,17,18)
InChIKeyZQQZBHOXLHGIOC-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.63
Rot. Bonds4

About N-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide

N-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide (PubChem CID 82131693) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is N-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide
PubChem CID82131693
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC NameN-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide
SMILESCC(C)CC(C#N)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2N2O/c1-8(2)5-10(7-16)17-13(18)9-3-4-11(14)12(15)6-9/h3-4,6,8,10H,5H2,1-2H3,(H,17,18)
InChIKeyZQQZBHOXLHGIOC-UHFFFAOYSA-N
XLogP2.63
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-cyanoethyl)-3,4-difluorobenzamide
CID 61119063
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
N-(1-chloropropan-2-yl)-3,4-difluorobenzamide
CID 114299407
3,4-difluoro-N-(3-oxobutan-2-yl)benzamide
CID 64996859
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
3,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920331
3-fluoro-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylbenzamide
CID 61247340
N-[cyano(cyclopropyl)methyl]-3,4-difluorobenzamide
CID 63821791
(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492448
N-[(1S)-1-cyano-3-methylbutyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 95280174
N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide
CID 114294264
N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methylbenzamide
CID 63754724

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide?
The IUPAC name of N-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide (CID 82131693) is N-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide.
What is the SMILES notation for N-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide?
The canonical SMILES for N-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide is CC(C)CC(C#N)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide?
The InChIKey is ZQQZBHOXLHGIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-8(2)5-10(7-16)17-13(18)9-3-4-11(14)12(15)6-9/h3-4,6,8,10H,5H2,1-2H3,(H,17,18).
What are the key properties of N-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide?
N-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide has a molecular weight of 252.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide is sourced from PubChem (CID 82131693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).