(2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid

C17H13F6NO2 — CID 25107037

IUPAC(2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid
SMILESN[C@H](C(=O)O)C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F6NO2/c18-16(19,20)11-5-1-9(2-6-11)13(14(24)15(25)26)10-3-7-12(8-4-10)17(21,22)23/h1-8,13-14H,24H2,(H,25,26)/t14-/m0/s1
InChIKeyFVLOLAVAYZINCW-AWEZNQCLSA-N
MW377.28 g/mol
LogP4.27
Rot. Bonds4

About (2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 25107037) has the molecular formula C17H13F6NO2 and a molecular weight of 377.28 g/mol. Its IUPAC name is (2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID25107037
Molecular FormulaC17H13F6NO2
Molecular Weight377.28 g/mol
Exact Mass377.09
IUPAC Name(2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid
SMILESN[C@H](C(=O)O)C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F6NO2/c18-16(19,20)11-5-1-9(2-6-11)13(14(24)15(25)26)10-3-7-12(8-4-10)17(21,22)23/h1-8,13-14H,24H2,(H,25,26)/t14-/m0/s1
InChIKeyFVLOLAVAYZINCW-AWEZNQCLSA-N
XLogP4.27
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid (CID 25107037) is (2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid is N[C@H](C(=O)O)C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is FVLOLAVAYZINCW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H13F6NO2/c18-16(19,20)11-5-1-9(2-6-11)13(14(24)15(25)26)10-3-7-12(8-4-10)17(21,22)23/h1-8,13-14H,24H2,(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 377.28 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 25107037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).