2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid

C12H10F6O3 — CID 135742818

IUPAC2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESCCc1c(C(F)(F)F)cc(C(O)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H10F6O3/c1-2-6-7(11(13,14)15)3-5(9(19)10(20)21)4-8(6)12(16,17)18/h3-4,9,19H,2H2,1H3,(H,20,21)
InChIKeyUNBUSTOHGSJECM-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.40
Rot. Bonds3

About 2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid

2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 135742818) has the molecular formula C12H10F6O3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
PubChem CID135742818
Molecular FormulaC12H10F6O3
Molecular Weight316.20 g/mol
Exact Mass316.05
IUPAC Name2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESCCc1c(C(F)(F)F)cc(C(O)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H10F6O3/c1-2-6-7(11(13,14)15)3-5(9(19)10(20)21)4-8(6)12(16,17)18/h3-4,9,19H,2H2,1H3,(H,20,21)
InChIKeyUNBUSTOHGSJECM-UHFFFAOYSA-N
XLogP3.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid (CID 135742818) is 2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid is CCc1c(C(F)(F)F)cc(C(O)C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is UNBUSTOHGSJECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O3/c1-2-6-7(11(13,14)15)3-5(9(19)10(20)21)4-8(6)12(16,17)18/h3-4,9,19H,2H2,1H3,(H,20,21).
What are the key properties of 2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 316.20 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135742818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).