(2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid

C10H9F3O3 — CID 90729397

IUPAC(2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid
SMILESCCO[C@@H](C(=O)O)c1cc(F)c(F)cc1F
InChIInChI=1S/C10H9F3O3/c1-2-16-9(10(14)15)5-3-7(12)8(13)4-6(5)11/h3-4,9H,2H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyCMSKDFQRHBHRKZ-SECBINFHSA-N
MW234.17 g/mol
LogP2.27
Rot. Bonds4

About (2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid

(2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid (PubChem CID 90729397) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is (2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid
PubChem CID90729397
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name(2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid
SMILESCCO[C@@H](C(=O)O)c1cc(F)c(F)cc1F
InChIInChI=1S/C10H9F3O3/c1-2-16-9(10(14)15)5-3-7(12)8(13)4-6(5)11/h3-4,9H,2H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyCMSKDFQRHBHRKZ-SECBINFHSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid?
The IUPAC name of (2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid (CID 90729397) is (2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid.
What is the SMILES notation for (2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid?
The canonical SMILES for (2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid is CCO[C@@H](C(=O)O)c1cc(F)c(F)cc1F.
What is the InChIKey of (2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid?
The InChIKey is CMSKDFQRHBHRKZ-SECBINFHSA-N. The full InChI is InChI=1S/C10H9F3O3/c1-2-16-9(10(14)15)5-3-7(12)8(13)4-6(5)11/h3-4,9H,2H2,1H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid?
(2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid has a molecular weight of 234.17 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid is sourced from PubChem (CID 90729397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).