1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid

C11H10ClFO2 — CID 83412485

IUPAC1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(Cl)cc2F)CCC1
InChIInChI=1S/C11H10ClFO2/c12-7-2-3-8(9(13)6-7)11(10(14)15)4-1-5-11/h2-3,6H,1,4-5H2,(H,14,15)
InChIKeyNTMSIWRMNUANHT-UHFFFAOYSA-N
MW228.65 g/mol
LogP2.99
Rot. Bonds2

About 1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid

1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid (PubChem CID 83412485) has the molecular formula C11H10ClFO2 and a molecular weight of 228.65 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
PubChem CID83412485
Molecular FormulaC11H10ClFO2
Molecular Weight228.65 g/mol
Exact Mass228.04
IUPAC Name1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(Cl)cc2F)CCC1
InChIInChI=1S/C11H10ClFO2/c12-7-2-3-8(9(13)6-7)11(10(14)15)4-1-5-11/h2-3,6H,1,4-5H2,(H,14,15)
InChIKeyNTMSIWRMNUANHT-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.65
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid
CID 117439170
1-(4-fluoro-2,3-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388602
1-(6-chloro-3-fluoro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117363611
1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid
CID 84801765
1-(2,5-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 83711945
1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
CID 117484100
1-(2-chloro-5-fluorophenyl)cyclopentane-1-carboxylic acid
CID 82622172
1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid
CID 117114337
1-(2,3-difluoro-4-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117328262
4-(2,4-difluorophenyl)oxane-4-carboxylic acid
CID 64561177
1-(3-chloro-2,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 117114085
1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937782

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid (CID 83412485) is 1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccc(Cl)cc2F)CCC1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid?
The InChIKey is NTMSIWRMNUANHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO2/c12-7-2-3-8(9(13)6-7)11(10(14)15)4-1-5-11/h2-3,6H,1,4-5H2,(H,14,15).
What are the key properties of 1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid?
1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid has a molecular weight of 228.65 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 83412485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).