(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid

C14H16BrF4NO2 — CID 57446948

IUPAC(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H16BrF4NO2/c1-13(2,16)7-10(12(21)22)20-11(14(17,18)19)8-3-5-9(15)6-4-8/h3-6,10-11,20H,7H2,1-2H3,(H,21,22)/t10-,11-/m0/s1
InChIKeyQYMUMDZVQUNOMT-QWRGUYRKSA-N
MW386.18 g/mol
LogP4.23
Rot. Bonds6

About (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid

(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid (PubChem CID 57446948) has the molecular formula C14H16BrF4NO2 and a molecular weight of 386.18 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
PubChem CID57446948
Molecular FormulaC14H16BrF4NO2
Molecular Weight386.18 g/mol
Exact Mass385.03
IUPAC Name(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H16BrF4NO2/c1-13(2,16)7-10(12(21)22)20-11(14(17,18)19)8-3-5-9(15)6-4-8/h3-6,10-11,20H,7H2,1-2H3,(H,21,22)/t10-,11-/m0/s1
InChIKeyQYMUMDZVQUNOMT-QWRGUYRKSA-N
XLogP4.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.18
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid 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)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 118940444
2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid
CID 152601846
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid
CID 68777602
2-[[(2S)-2-(4-bromophenyl)-1,1,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
CID 140512076
potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate
CID 69351071
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350
(2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid
CID 163478461
(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid
CID 172792832
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
(2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid
CID 87339525
bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid)
CID 155887667
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid (CID 57446948) is (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid is CC(C)(F)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid?
The InChIKey is QYMUMDZVQUNOMT-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H16BrF4NO2/c1-13(2,16)7-10(12(21)22)20-11(14(17,18)19)8-3-5-9(15)6-4-8/h3-6,10-11,20H,7H2,1-2H3,(H,21,22)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid has a molecular weight of 386.18 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid is sourced from PubChem (CID 57446948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).