2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid

C9H6ClF3O2 — CID 57367989

IUPAC2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H6ClF3O2/c10-7-3-5(4-8(14)15)1-2-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKeyDMUKXNXYRHYNLA-UHFFFAOYSA-N
MW238.59 g/mol
LogP2.99
Rot. Bonds2

About 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid

2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 57367989) has the molecular formula C9H6ClF3O2 and a molecular weight of 238.59 g/mol. Its IUPAC name is 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID57367989
Molecular FormulaC9H6ClF3O2
Molecular Weight238.59 g/mol
Exact Mass238.00
IUPAC Name2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H6ClF3O2/c10-7-3-5(4-8(14)15)1-2-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKeyDMUKXNXYRHYNLA-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.59
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid (CID 57367989) is 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid is O=C(O)Cc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is DMUKXNXYRHYNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2/c10-7-3-5(4-8(14)15)1-2-6(7)9(11,12)13/h1-3H,4H2,(H,14,15).
What are the key properties of 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid?
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 238.59 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 57367989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).