(3S)-3-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]pentanoic acid

C13H15F3O3 — CID 174615401

IUPAC(3S)-3-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)Cc1cc(O)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O3/c1-2-8(6-12(18)19)3-9-4-10(13(14,15)16)7-11(17)5-9/h4-5,7-8,17H,2-3,6H2,1H3,(H,18,19)/t8-/m0/s1
InChIKeyZVXXPSCDDODJAY-QMMMGPOBSA-N
MW276.25 g/mol
LogP3.45
Rot. Bonds5

About (3S)-3-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]pentanoic acid

(3S)-3-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]pentanoic acid (PubChem CID 174615401) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is (3S)-3-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]pentanoic acid
PubChem CID174615401
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name(3S)-3-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)Cc1cc(O)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O3/c1-2-8(6-12(18)19)3-9-4-10(13(14,15)16)7-11(17)5-9/h4-5,7-8,17H,2-3,6H2,1H3,(H,18,19)/t8-/m0/s1
InChIKeyZVXXPSCDDODJAY-QMMMGPOBSA-N
XLogP3.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]pentanoic acid?
The IUPAC name of (3S)-3-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]pentanoic acid (CID 174615401) is (3S)-3-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]pentanoic acid.
What is the SMILES notation for (3S)-3-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]pentanoic acid?
The canonical SMILES for (3S)-3-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]pentanoic acid is CC[C@H](CC(=O)O)Cc1cc(O)cc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]pentanoic acid?
The InChIKey is ZVXXPSCDDODJAY-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-2-8(6-12(18)19)3-9-4-10(13(14,15)16)7-11(17)5-9/h4-5,7-8,17H,2-3,6H2,1H3,(H,18,19)/t8-/m0/s1.
What are the key properties of (3S)-3-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]pentanoic acid?
(3S)-3-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]pentanoic acid has a molecular weight of 276.25 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]pentanoic acid is sourced from PubChem (CID 174615401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).