(2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid

C10H9BrF3NO3 — CID 165357050

IUPAC(2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(OC(F)(F)F)cc1Br)C(=O)O
InChIInChI=1S/C10H9BrF3NO3/c11-7-4-6(18-10(12,13)14)2-1-5(7)3-8(15)9(16)17/h1-2,4,8H,3,15H2,(H,16,17)/t8-/m0/s1
InChIKeySXFDRCDKMFJWAY-QMMMGPOBSA-N
MW328.08 g/mol
LogP2.30
Rot. Bonds4

About (2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid

(2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 165357050) has the molecular formula C10H9BrF3NO3 and a molecular weight of 328.08 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID165357050
Molecular FormulaC10H9BrF3NO3
Molecular Weight328.08 g/mol
Exact Mass326.97
IUPAC Name(2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(OC(F)(F)F)cc1Br)C(=O)O
InChIInChI=1S/C10H9BrF3NO3/c11-7-4-6(18-10(12,13)14)2-1-5(7)3-8(15)9(16)17/h1-2,4,8H,3,15H2,(H,16,17)/t8-/m0/s1
InChIKeySXFDRCDKMFJWAY-QMMMGPOBSA-N
XLogP2.30
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.08
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid
CID 97109406
2-amino-3-(2-bromo-4-methoxyphenyl)propanoic acid
CID 82626061
2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
CID 170879632
2-amino-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propanoic acid
CID 146676073
3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal
CID 134621372
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
2-bromo-1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene
CID 167714108
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714206
(2R)-2-amino-3-(2-amino-4-bromophenyl)propanoic acid
CID 130607819
(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid
CID 4631018

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid (CID 165357050) is (2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid is N[C@@H](Cc1ccc(OC(F)(F)F)cc1Br)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is SXFDRCDKMFJWAY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9BrF3NO3/c11-7-4-6(18-10(12,13)14)2-1-5(7)3-8(15)9(16)17/h1-2,4,8H,3,15H2,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid?
(2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 328.08 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 165357050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).