2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide

C17H16FN3O — CID 99637713

IUPAC2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CNc1ccc(C#N)cc1F)c1ccccc1
InChIInChI=1S/C17H16FN3O/c1-12(14-5-3-2-4-6-14)21-17(22)11-20-16-8-7-13(10-19)9-15(16)18/h2-9,12,20H,11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyKLXJPXMOKHSEHA-LBPRGKRZSA-N
MW297.33 g/mol
LogP2.99
Rot. Bonds5

About 2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide

2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 99637713) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide
PubChem CID99637713
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CNc1ccc(C#N)cc1F)c1ccccc1
InChIInChI=1S/C17H16FN3O/c1-12(14-5-3-2-4-6-14)21-17(22)11-20-16-8-7-13(10-19)9-15(16)18/h2-9,12,20H,11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyKLXJPXMOKHSEHA-LBPRGKRZSA-N
XLogP2.99
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-cyano-2-fluoroanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 99637714
2-(4-cyano-2-fluoroanilino)-N-(2-methylpropyl)acetamide
CID 78916121
4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 7393089
2-(2-acetamido-4,5-difluoroanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 95278200
2-(2-chloro-4-fluoroanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 9099533
N-butan-2-yl-3-(4-cyano-2-fluoroanilino)propanamide
CID 61021223
2-(4-cyanophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 2711808
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
(2S)-2-amino-N-(4-cyano-2-fluorophenyl)-2-phenylacetamide
CID 104898247
2-anilino-N-(1-phenylethyl)acetamide
CID 54810260
2-(4-cyano-2-fluoroanilino)propanoic acid
CID 43656940
N-(3-cyanophenyl)-2-(2-fluoro-4-methylanilino)acetamide
CID 9100932

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide (CID 99637713) is 2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)CNc1ccc(C#N)cc1F)c1ccccc1.
What is the InChIKey of 2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is KLXJPXMOKHSEHA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16FN3O/c1-12(14-5-3-2-4-6-14)21-17(22)11-20-16-8-7-13(10-19)9-15(16)18/h2-9,12,20H,11H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of 2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide?
2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 297.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 99637713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).