3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile

C13H15FN2O — CID 63223019

IUPAC3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile
SMILESCC(=O)c1ccc(N(C)C(C)CC#N)c(F)c1
InChIInChI=1S/C13H15FN2O/c1-9(6-7-15)16(3)13-5-4-11(10(2)17)8-12(13)14/h4-5,8-9H,6H2,1-3H3
InChIKeyLDIGEMRCDFGYAV-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.77
Rot. Bonds4

About 3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile

3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile (PubChem CID 63223019) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile.

Molecular Properties

Compound Name3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile
PubChem CID63223019
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile
SMILESCC(=O)c1ccc(N(C)C(C)CC#N)c(F)c1
InChIInChI=1S/C13H15FN2O/c1-9(6-7-15)16(3)13-5-4-11(10(2)17)8-12(13)14/h4-5,8-9H,6H2,1-3H3
InChIKeyLDIGEMRCDFGYAV-UHFFFAOYSA-N
XLogP2.77
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanone
CID 43570181
3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
CID 63228350
3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 63228412
N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
CID 55175707
1-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]ethanone
CID 63532802
3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile
CID 63223112
4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide
CID 55173776
3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile
CID 63369266
3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 62969511
N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 81005646
3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 82970578
3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 55175690

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile?
The IUPAC name of 3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile (CID 63223019) is 3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile.
What is the SMILES notation for 3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile?
The canonical SMILES for 3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile is CC(=O)c1ccc(N(C)C(C)CC#N)c(F)c1.
What is the InChIKey of 3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile?
The InChIKey is LDIGEMRCDFGYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-9(6-7-15)16(3)13-5-4-11(10(2)17)8-12(13)14/h4-5,8-9H,6H2,1-3H3.
What are the key properties of 3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile?
3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile has a molecular weight of 234.27 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile is sourced from PubChem (CID 63223019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).