1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid

C12H12ClFO3 — CID 117400321

IUPAC1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1c(Cl)cc(F)c(C)c1C1(C(=O)O)CC1
InChIInChI=1S/C12H12ClFO3/c1-6-8(14)5-7(13)10(17-2)9(6)12(3-4-12)11(15)16/h5H,3-4H2,1-2H3,(H,15,16)
InChIKeyDKRDMGPVJPGRED-UHFFFAOYSA-N
MW258.68 g/mol
LogP2.91
Rot. Bonds3

About 1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid

1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117400321) has the molecular formula C12H12ClFO3 and a molecular weight of 258.68 g/mol. Its IUPAC name is 1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
PubChem CID117400321
Molecular FormulaC12H12ClFO3
Molecular Weight258.68 g/mol
Exact Mass258.05
IUPAC Name1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1c(Cl)cc(F)c(C)c1C1(C(=O)O)CC1
InChIInChI=1S/C12H12ClFO3/c1-6-8(14)5-7(13)10(17-2)9(6)12(3-4-12)11(15)16/h5H,3-4H2,1-2H3,(H,15,16)
InChIKeyDKRDMGPVJPGRED-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117363584
1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117469702
1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117411320
1-(5-chloro-2,3-dimethoxy-6-methylphenyl)cyclopentane-1-carboxylic acid
CID 117481216
1-(2-fluoro-6-methoxy-3,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84799157
1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394900
1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117389831
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117497851
1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117394902
3-chloro-5-fluoro-2-methoxy-6-methylphenol
CID 84662913
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
1-(4-fluoro-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84799155

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid (CID 117400321) is 1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid is COc1c(Cl)cc(F)c(C)c1C1(C(=O)O)CC1.
What is the InChIKey of 1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is DKRDMGPVJPGRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO3/c1-6-8(14)5-7(13)10(17-2)9(6)12(3-4-12)11(15)16/h5H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid?
1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 258.68 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117400321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).