2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide

C14H17FN2O — CID 115188553

IUPAC2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide
SMILESCc1cc(N(C)C(=O)C(C#N)C(C)C)ccc1F
InChIInChI=1S/C14H17FN2O/c1-9(2)12(8-16)14(18)17(4)11-5-6-13(15)10(3)7-11/h5-7,9,12H,1-4H3
InChIKeyBTHKEPQDEYHDSS-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.89
Rot. Bonds3

About 2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide

2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide (PubChem CID 115188553) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide
PubChem CID115188553
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide
SMILESCc1cc(N(C)C(=O)C(C#N)C(C)C)ccc1F
InChIInChI=1S/C14H17FN2O/c1-9(2)12(8-16)14(18)17(4)11-5-6-13(15)10(3)7-11/h5-7,9,12H,1-4H3
InChIKeyBTHKEPQDEYHDSS-UHFFFAOYSA-N
XLogP2.89
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyano-N-(2,4-difluorophenyl)-N,3-dimethylbutanamide
CID 115188569
2-cyano-N-(3-methoxyphenyl)-N,3-dimethylbutanamide
CID 62002443
2-(aminomethyl)-N-(4-fluoro-3-methylphenyl)-N-methylbutanamide
CID 115186879
3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid
CID 115181260
2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile
CID 82079823
2-cyano-N-(2-methoxy-5-methylphenyl)-N,3-dimethylbutanamide
CID 115188555
2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile
CID 61312210
4-amino-N-(4-fluoro-3-methylphenyl)-N,2,2-trimethylbutanamide
CID 115156948
2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165352
2-cyano-N-(1H-indol-3-yl)-N,3-dimethylbutanamide
CID 115188570
(2S)-2-amino-N-(4-hydroxy-3-methylphenyl)-N-methylpropanamide
CID 91082620
methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate
CID 115174602

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide?
The IUPAC name of 2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide (CID 115188553) is 2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide.
What is the SMILES notation for 2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide?
The canonical SMILES for 2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide is Cc1cc(N(C)C(=O)C(C#N)C(C)C)ccc1F.
What is the InChIKey of 2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide?
The InChIKey is BTHKEPQDEYHDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-9(2)12(8-16)14(18)17(4)11-5-6-13(15)10(3)7-11/h5-7,9,12H,1-4H3.
What are the key properties of 2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide?
2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide has a molecular weight of 248.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide is sourced from PubChem (CID 115188553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).