2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide

C13H14F2N2O — CID 82818028

IUPAC2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide
SMILESCCC(C)(C#N)C(=O)Nc1c(F)ccc(C)c1F
InChIInChI=1S/C13H14F2N2O/c1-4-13(3,7-16)12(18)17-11-9(14)6-5-8(2)10(11)15/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyLFWKJDVPTWEKTK-UHFFFAOYSA-N
MW252.26 g/mol
LogP3.15
Rot. Bonds3

About 2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide

2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide (PubChem CID 82818028) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide.

Molecular Properties

Compound Name2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide
PubChem CID82818028
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide
SMILESCCC(C)(C#N)C(=O)Nc1c(F)ccc(C)c1F
InChIInChI=1S/C13H14F2N2O/c1-4-13(3,7-16)12(18)17-11-9(14)6-5-8(2)10(11)15/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyLFWKJDVPTWEKTK-UHFFFAOYSA-N
XLogP3.15
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyano-N-(2,6-dichloro-3-methylphenyl)-2-methylbutanamide
CID 114290912
N-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide
CID 113270169
2-cyano-2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]butanamide
CID 114291644
N-(3-bromo-4-methylphenyl)-2-cyano-2-methylbutanamide
CID 114291509
N-(2,6-difluoro-3-methylphenyl)propanamide
CID 82820072
2-cyano-N-(2,4-difluorophenyl)-2-methylbutanamide
CID 113270152
2-cyano-N-(3,5-dichlorophenyl)-2-methylbutanamide
CID 13475373
2-cyano-2-methyl-N-pyridin-4-ylbutanamide
CID 114291006
2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide
CID 114291021
4-amino-N-(2,6-difluoro-3-methylphenyl)-4-methylpentanamide
CID 82819149
2-[(2,6-difluoro-3-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 82802624
3-(2,6-difluoro-3-methylanilino)-3-oxopropanoic acid
CID 82820377

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide?
The IUPAC name of 2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide (CID 82818028) is 2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide.
What is the SMILES notation for 2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide?
The canonical SMILES for 2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide is CCC(C)(C#N)C(=O)Nc1c(F)ccc(C)c1F.
What is the InChIKey of 2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide?
The InChIKey is LFWKJDVPTWEKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-4-13(3,7-16)12(18)17-11-9(14)6-5-8(2)10(11)15/h5-6H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide?
2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide has a molecular weight of 252.26 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide is sourced from PubChem (CID 82818028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).