2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid

C12H8ClF3O4 — CID 123398420

IUPAC2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H8ClF3O4/c13-8-3-5(1-2-9(8)20-12(14,15)16)10(17)6-4-7(6)11(18)19/h1-3,6-7H,4H2,(H,18,19)
InChIKeyXLPUHBGPCCLTCY-UHFFFAOYSA-N
MW308.64 g/mol
LogP3.14
Rot. Bonds4

About 2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid

2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid (PubChem CID 123398420) has the molecular formula C12H8ClF3O4 and a molecular weight of 308.64 g/mol. Its IUPAC name is 2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid
PubChem CID123398420
Molecular FormulaC12H8ClF3O4
Molecular Weight308.64 g/mol
Exact Mass308.01
IUPAC Name2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H8ClF3O4/c13-8-3-5(1-2-9(8)20-12(14,15)16)10(17)6-4-7(6)11(18)19/h1-3,6-7H,4H2,(H,18,19)
InChIKeyXLPUHBGPCCLTCY-UHFFFAOYSA-N
XLogP3.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 171367561
2-(4-methoxy-3-propan-2-ylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918505
(1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid
CID 126593177
trans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid
CID 71767948
[3-chloro-4-(trifluoromethoxy)phenyl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone
CID 162509734
2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918521
(3-chloro-4-methoxyphenyl)-(2-methylcyclopentyl)methanone
CID 107176355
4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840518
4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid
CID 167906608
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118648847

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid (CID 123398420) is 2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid?
The InChIKey is XLPUHBGPCCLTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3O4/c13-8-3-5(1-2-9(8)20-12(14,15)16)10(17)6-4-7(6)11(18)19/h1-3,6-7H,4H2,(H,18,19).
What are the key properties of 2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid?
2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid has a molecular weight of 308.64 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123398420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).