2-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid

C12H12ClF3O3 — CID 12907501

IUPAC2-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H12ClF3O3/c1-6(2)10(11(17)18)7-3-4-9(8(13)5-7)19-12(14,15)16/h3-6,10H,1-2H3,(H,17,18)
InChIKeyUYDMCLOGSXRLMW-UHFFFAOYSA-N
MW296.67 g/mol
LogP4.06
Rot. Bonds4

About 2-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid

2-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid (PubChem CID 12907501) has the molecular formula C12H12ClF3O3 and a molecular weight of 296.67 g/mol. Its IUPAC name is 2-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid
PubChem CID12907501
Molecular FormulaC12H12ClF3O3
Molecular Weight296.67 g/mol
Exact Mass296.04
IUPAC Name2-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H12ClF3O3/c1-6(2)10(11(17)18)7-3-4-9(8(13)5-7)19-12(14,15)16/h3-6,10H,1-2H3,(H,17,18)
InChIKeyUYDMCLOGSXRLMW-UHFFFAOYSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Alclofenac
CID 30951
(r)-2-(5-Chloro-6-(2,2,2-trifluoroethoxy)-4'-(trifluoromethyl)biphenyl-3-yl)-3-cyclobutylpropanoic acid
CID 71623049
Benzofenac
CID 91676
Methyl 3-chloro-4-hydroxyphenylacetate
CID 92625
(3-Chloro-4-Propoxy-Phenyl)-Acetic Acid
CID 2084
(S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409279
2-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)benzyl)malonic acid
CID 54581632
3-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)phenyl)propanoic acid
CID 54584570
2-[3-Chloro-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 57995546
Benzeneacetic acid, 2-(2-chloro-4-ethylphenoxy)-5-methyl-
CID 214947
Benzeneacetic acid, 2-(2-chloro-4-(1-methylpropyl)phenoxy)-5-methyl-
CID 214948
3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 91685

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid (CID 12907501) is 2-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid?
The InChIKey is UYDMCLOGSXRLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O3/c1-6(2)10(11(17)18)7-3-4-9(8(13)5-7)19-12(14,15)16/h3-6,10H,1-2H3,(H,17,18).
What are the key properties of 2-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid?
2-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid has a molecular weight of 296.67 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 12907501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).