1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid

C12H13FO3 — CID 117321562

IUPAC1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cccc(CF)c1C1(C(=O)O)CC1
InChIInChI=1S/C12H13FO3/c1-16-9-4-2-3-8(7-13)10(9)12(5-6-12)11(14)15/h2-4H,5-7H2,1H3,(H,14,15)
InChIKeyKLKKVTRKKZDZLL-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.28
Rot. Bonds4

About 1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid

1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid (PubChem CID 117321562) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid
PubChem CID117321562
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cccc(CF)c1C1(C(=O)O)CC1
InChIInChI=1S/C12H13FO3/c1-16-9-4-2-3-8(7-13)10(9)12(5-6-12)11(14)15/h2-4H,5-7H2,1H3,(H,14,15)
InChIKeyKLKKVTRKKZDZLL-UHFFFAOYSA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropan-1-ol
CID 117286177
1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117348893
1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid
CID 117388480
1-(2-methoxy-6-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 117378944
1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388593
1-(2-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 84787409
1-[2-(difluoromethyl)-6-methoxyphenyl]cyclopentane-1-carboxylic acid
CID 117428762
1-[2-(fluoromethyl)-3-methoxyphenyl]propan-2-one
CID 84666859
1-(2-fluoro-6-hydroxy-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 84790848
3-[2-(fluoromethyl)-6-methoxyphenyl]propanoic acid
CID 117302932
1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394900
(2-methoxyphenyl)methyl 1-phenylcyclopropane-1-carboxylate
CID 78765613

Frequently Asked Questions

What is the IUPAC name of 1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid (CID 117321562) is 1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid is COc1cccc(CF)c1C1(C(=O)O)CC1.
What is the InChIKey of 1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KLKKVTRKKZDZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-16-9-4-2-3-8(7-13)10(9)12(5-6-12)11(14)15/h2-4H,5-7H2,1H3,(H,14,15).
What are the key properties of 1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid?
1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 224.23 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117321562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).