(3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one

C16H17FN2O — CID 139721302

IUPAC(3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one
SMILESN[C@@H](Cc1ccccc1)C(=O)CNc1ccc(F)cc1
InChIInChI=1S/C16H17FN2O/c17-13-6-8-14(9-7-13)19-11-16(20)15(18)10-12-4-2-1-3-5-12/h1-9,15,19H,10-11,18H2/t15-/m0/s1
InChIKeySYOMBBGYLGSYBD-HNNXBMFYSA-N
MW272.32 g/mol
LogP2.38
Rot. Bonds6

About (3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one

(3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one (PubChem CID 139721302) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is (3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one
PubChem CID139721302
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name(3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one
SMILESN[C@@H](Cc1ccccc1)C(=O)CNc1ccc(F)cc1
InChIInChI=1S/C16H17FN2O/c17-13-6-8-14(9-7-13)19-11-16(20)15(18)10-12-4-2-1-3-5-12/h1-9,15,19H,10-11,18H2/t15-/m0/s1
InChIKeySYOMBBGYLGSYBD-HNNXBMFYSA-N
XLogP2.38
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one 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

[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 57161238
(2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid
CID 59773787
3-amino-1,4-diphenylbutan-2-one
CID 20792391
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(3S)-1,3-diamino-4-phenylbutan-2-one
CID 69216452
(2S)-2-amino-N-(3-fluorophenyl)-3-phenylpropanamide
CID 22691298
(2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate
CID 87471483
2-amino-N-(3,5-difluorophenyl)-3-phenylpropanamide
CID 24703610
2-amino-N-(2,4-difluorophenyl)-3-phenylpropanamide
CID 24708745
2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane
CID 145486712
3-amino-1-(2,6-difluorophenyl)-4-phenylbutan-2-one
CID 114935341
2-amino-1-(5-fluoro-2-methylphenyl)-3-phenylpropan-1-one
CID 116552398

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one?
The IUPAC name of (3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one (CID 139721302) is (3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one.
What is the SMILES notation for (3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one?
The canonical SMILES for (3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one is N[C@@H](Cc1ccccc1)C(=O)CNc1ccc(F)cc1.
What is the InChIKey of (3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one?
The InChIKey is SYOMBBGYLGSYBD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17FN2O/c17-13-6-8-14(9-7-13)19-11-16(20)15(18)10-12-4-2-1-3-5-12/h1-9,15,19H,10-11,18H2/t15-/m0/s1.
What are the key properties of (3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one?
(3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one has a molecular weight of 272.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one is sourced from PubChem (CID 139721302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).