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

C14H16BrF4NO2 — CID 140512076

IUPAC2-[[(2S)-2-(4-bromophenyl)-1,1,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
SMILESCC(C)(F)CC(NC(F)(F)[C@@H](F)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H16BrF4NO2/c1-13(2,17)7-10(12(21)22)20-14(18,19)11(16)8-3-5-9(15)6-4-8/h3-6,10-11,20H,7H2,1-2H3,(H,21,22)/t10?,11-/m0/s1
InChIKeyWRRNLLZTPASFBJ-DTIOYNMSSA-N
MW386.18 g/mol
LogP4.23
Rot. Bonds7

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

2-[[(2S)-2-(4-bromophenyl)-1,1,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid (PubChem CID 140512076) has the molecular formula C14H16BrF4NO2 and a molecular weight of 386.18 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-bromophenyl)-1,1,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(4-bromophenyl)-1,1,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
PubChem CID140512076
Molecular FormulaC14H16BrF4NO2
Molecular Weight386.18 g/mol
Exact Mass385.03
IUPAC Name2-[[(2S)-2-(4-bromophenyl)-1,1,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
SMILESCC(C)(F)CC(NC(F)(F)[C@@H](F)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H16BrF4NO2/c1-13(2,17)7-10(12(21)22)20-14(18,19)11(16)8-3-5-9(15)6-4-8/h3-6,10-11,20H,7H2,1-2H3,(H,21,22)/t10?,11-/m0/s1
InChIKeyWRRNLLZTPASFBJ-DTIOYNMSSA-N
XLogP4.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-bromophenyl)-1,1,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid?
The IUPAC name of 2-[[(2S)-2-(4-bromophenyl)-1,1,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid (CID 140512076) is 2-[[(2S)-2-(4-bromophenyl)-1,1,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(2S)-2-(4-bromophenyl)-1,1,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid?
The canonical SMILES for 2-[[(2S)-2-(4-bromophenyl)-1,1,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid is CC(C)(F)CC(NC(F)(F)[C@@H](F)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-(4-bromophenyl)-1,1,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid?
The InChIKey is WRRNLLZTPASFBJ-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H16BrF4NO2/c1-13(2,17)7-10(12(21)22)20-14(18,19)11(16)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 2-[[(2S)-2-(4-bromophenyl)-1,1,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid?
2-[[(2S)-2-(4-bromophenyl)-1,1,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid has a molecular weight of 386.18 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-bromophenyl)-1,1,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid is sourced from PubChem (CID 140512076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).