(2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid

C13H13F3O5 — CID 132991578

IUPAC(2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid
SMILESO=C(O)C[C@](O)(CCCc1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H13F3O5/c14-8-4-7(5-9(15)11(8)16)2-1-3-13(21,12(19)20)6-10(17)18/h4-5,21H,1-3,6H2,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyLBMIZSPNORQOHL-CYBMUJFWSA-N
MW306.24 g/mol
LogP1.72
Rot. Bonds7

About (2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid

(2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid (PubChem CID 132991578) has the molecular formula C13H13F3O5 and a molecular weight of 306.24 g/mol. Its IUPAC name is (2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid
PubChem CID132991578
Molecular FormulaC13H13F3O5
Molecular Weight306.24 g/mol
Exact Mass306.07
IUPAC Name(2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid
SMILESO=C(O)C[C@](O)(CCCc1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H13F3O5/c14-8-4-7(5-9(15)11(8)16)2-1-3-13(21,12(19)20)6-10(17)18/h4-5,21H,1-3,6H2,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyLBMIZSPNORQOHL-CYBMUJFWSA-N
XLogP1.72
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid?
The IUPAC name of (2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid (CID 132991578) is (2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid.
What is the SMILES notation for (2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid?
The canonical SMILES for (2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid is O=C(O)C[C@](O)(CCCc1cc(F)c(F)c(F)c1)C(=O)O.
What is the InChIKey of (2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid?
The InChIKey is LBMIZSPNORQOHL-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H13F3O5/c14-8-4-7(5-9(15)11(8)16)2-1-3-13(21,12(19)20)6-10(17)18/h4-5,21H,1-3,6H2,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid?
(2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid has a molecular weight of 306.24 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid is sourced from PubChem (CID 132991578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).