(2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide

C16H16BrFN2O — CID 104984797

IUPAC(2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide
SMILESN[C@@H](CCc1ccccc1)C(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C16H16BrFN2O/c17-13-10-12(7-8-14(13)18)20-16(21)15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,15H,6,9,19H2,(H,20,21)/t15-/m0/s1
InChIKeyZORIDZNRPUWNCG-HNNXBMFYSA-N
MW351.22 g/mol
LogP3.49
Rot. Bonds5

About (2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide

(2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide (PubChem CID 104984797) has the molecular formula C16H16BrFN2O and a molecular weight of 351.22 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide
PubChem CID104984797
Molecular FormulaC16H16BrFN2O
Molecular Weight351.22 g/mol
Exact Mass350.04
IUPAC Name(2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide
SMILESN[C@@H](CCc1ccccc1)C(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C16H16BrFN2O/c17-13-10-12(7-8-14(13)18)20-16(21)15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,15H,6,9,19H2,(H,20,21)/t15-/m0/s1
InChIKeyZORIDZNRPUWNCG-HNNXBMFYSA-N
XLogP3.49
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-N-(3-bromo-4-fluorophenyl)-2-phenylacetamide
CID 103794894
(2S)-2-amino-N-(3,5-dichlorophenyl)-4-phenylbutanamide
CID 104983740
2-amino-N-(2-bromo-4-chlorophenyl)-4-phenylbutanamide
CID 114929090
2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide
CID 104778206
2-amino-N-(3-hydroxyphenyl)-4-phenylbutanamide
CID 114927368
(2S)-2-amino-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide
CID 67010614
(2R)-2-amino-N-(4-chloro-3-methylphenyl)-4-phenylbutanamide
CID 21341484
(2R)-2-amino-N-(4-fluoro-3-methylphenyl)-3-phenylpropanamide
CID 78917568
2-amino-N-(3-bromo-4-methylphenyl)-3-phenylpropanamide
CID 63334484
(2S)-2-amino-N-(3-bromo-4-methylphenyl)-3-phenylpropanamide
CID 22691230
(2R)-2-amino-N-(3-bromo-4-fluorophenyl)-3-methylbutanamide
CID 104778265
2-amino-N-[4-fluoro-3-[(2-phenylacetyl)amino]phenyl]pentanamide
CID 119289645

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide?
The IUPAC name of (2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide (CID 104984797) is (2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide is N[C@@H](CCc1ccccc1)C(=O)Nc1ccc(F)c(Br)c1.
What is the InChIKey of (2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide?
The InChIKey is ZORIDZNRPUWNCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16BrFN2O/c17-13-10-12(7-8-14(13)18)20-16(21)15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,15H,6,9,19H2,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide?
(2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide has a molecular weight of 351.22 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide is sourced from PubChem (CID 104984797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).