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

C10H9F4NO3 — CID 97109406

IUPAC(2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(OC(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C10H9F4NO3/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
InChIKeyPOFOCSWADMUTGH-QMMMGPOBSA-N
MW267.18 g/mol
LogP1.68
Rot. Bonds4

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

(2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 97109406) has the molecular formula C10H9F4NO3 and a molecular weight of 267.18 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID97109406
Molecular FormulaC10H9F4NO3
Molecular Weight267.18 g/mol
Exact Mass267.05
IUPAC Name(2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(OC(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C10H9F4NO3/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
InChIKeyPOFOCSWADMUTGH-QMMMGPOBSA-N
XLogP1.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid (CID 97109406) is (2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid is N[C@@H](Cc1ccc(OC(F)(F)F)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is POFOCSWADMUTGH-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9F4NO3/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-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid?
(2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 267.18 g/mol, XLogP of 1.68, 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-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 97109406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).