1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid

C12H12F2O3 — CID 117357088

IUPAC1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(C(F)F)c(C2(C(=O)O)CC2)c1
InChIInChI=1S/C12H12F2O3/c1-17-7-2-3-8(10(13)14)9(6-7)12(4-5-12)11(15)16/h2-3,6,10H,4-5H2,1H3,(H,15,16)
InChIKeyKCDAIBJUGSEGRT-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.75
Rot. Bonds4

About 1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid

1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid (PubChem CID 117357088) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid
PubChem CID117357088
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Name1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(C(F)F)c(C2(C(=O)O)CC2)c1
InChIInChI=1S/C12H12F2O3/c1-17-7-2-3-8(10(13)14)9(6-7)12(4-5-12)11(15)16/h2-3,6,10H,4-5H2,1H3,(H,15,16)
InChIKeyKCDAIBJUGSEGRT-UHFFFAOYSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopentane-1-carboxylic acid
CID 117428766
1-[2-(difluoromethyl)-5-methoxyphenyl]cyclohexan-1-amine
CID 117391231
1-(2-formyl-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117313804
1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117461580
4-(2,5-dimethoxyphenyl)piperidine-4-carboxylic acid
CID 82091719
1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117421277
1-(3-chloro-2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117363591
1-[4-methoxy-2-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117465530
1-[3-(1-fluoroethyl)-2-methoxyphenyl]cyclopropane-1-carboxylic acid
CID 117348864
1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 117486934
1-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide
CID 141281979
1-[2-(difluoromethyl)-5-methoxyphenyl]propan-2-one
CID 84680204

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid (CID 117357088) is 1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid is COc1ccc(C(F)F)c(C2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KCDAIBJUGSEGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-17-7-2-3-8(10(13)14)9(6-7)12(4-5-12)11(15)16/h2-3,6,10H,4-5H2,1H3,(H,15,16).
What are the key properties of 1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid?
1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 242.22 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117357088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).