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

C14H17BrF3NO2 — CID 57446946

IUPAC(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H17BrF3NO2/c1-8(2)7-11(13(20)21)19-12(14(16,17)18)9-3-5-10(15)6-4-9/h3-6,8,11-12,19H,7H2,1-2H3,(H,20,21)/t11-,12-/m0/s1
InChIKeyHFQAABRSEQRKGS-RYUDHWBXSA-N
MW368.19 g/mol
LogP4.14
Rot. Bonds6

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

(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid (PubChem CID 57446946) has the molecular formula C14H17BrF3NO2 and a molecular weight of 368.19 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid
PubChem CID57446946
Molecular FormulaC14H17BrF3NO2
Molecular Weight368.19 g/mol
Exact Mass367.04
IUPAC Name(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H17BrF3NO2/c1-8(2)7-11(13(20)21)19-12(14(16,17)18)9-3-5-10(15)6-4-9/h3-6,8,11-12,19H,7H2,1-2H3,(H,20,21)/t11-,12-/m0/s1
InChIKeyHFQAABRSEQRKGS-RYUDHWBXSA-N
XLogP4.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid (CID 57446946) is (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid is CC(C)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-methylpentanoic acid?
The InChIKey is HFQAABRSEQRKGS-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17BrF3NO2/c1-8(2)7-11(13(20)21)19-12(14(16,17)18)9-3-5-10(15)6-4-9/h3-6,8,11-12,19H,7H2,1-2H3,(H,20,21)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid has a molecular weight of 368.19 g/mol, XLogP of 4.14, 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-methylpentanoic acid is sourced from PubChem (CID 57446946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).