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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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).