4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile

C13H15FN2O — CID 117038442

IUPAC4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile
SMILESCc1cc(CN(C)CC(=O)CC#N)ccc1F
InChIInChI=1S/C13H15FN2O/c1-10-7-11(3-4-13(10)14)8-16(2)9-12(17)5-6-15/h3-4,7H,5,8-9H2,1-2H3
InChIKeyAESZPHGJKBGXLU-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.05
Rot. Bonds5

About 4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile

4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile (PubChem CID 117038442) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile
PubChem CID117038442
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile
SMILESCc1cc(CN(C)CC(=O)CC#N)ccc1F
InChIInChI=1S/C13H15FN2O/c1-10-7-11(3-4-13(10)14)8-16(2)9-12(17)5-6-15/h3-4,7H,5,8-9H2,1-2H3
InChIKeyAESZPHGJKBGXLU-UHFFFAOYSA-N
XLogP2.05
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate
CID 115232926
4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile
CID 117038455
4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038452
4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile
CID 117038503
2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254547
4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile
CID 117038514
2-[benzyl(methyl)amino]-1-(4-fluoro-3-methylphenyl)ethanone
CID 71497148
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 103758312
3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215694
4-[[[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 37215840
2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
CID 103758318
2-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]acetic acid
CID 65063229

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile?
The IUPAC name of 4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile (CID 117038442) is 4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile.
What is the SMILES notation for 4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile?
The canonical SMILES for 4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile is Cc1cc(CN(C)CC(=O)CC#N)ccc1F.
What is the InChIKey of 4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile?
The InChIKey is AESZPHGJKBGXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-10-7-11(3-4-13(10)14)8-16(2)9-12(17)5-6-15/h3-4,7H,5,8-9H2,1-2H3.
What are the key properties of 4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile?
4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile has a molecular weight of 234.27 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile is sourced from PubChem (CID 117038442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).