1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid

C12H12ClFO2 — CID 84801765

IUPAC1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1cc(Cl)cc(C2(C(=O)O)CCC2)c1F
InChIInChI=1S/C12H12ClFO2/c1-7-5-8(13)6-9(10(7)14)12(11(15)16)3-2-4-12/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyKSDZKWYHEHRMFI-UHFFFAOYSA-N
MW242.68 g/mol
LogP3.29
Rot. Bonds2

About 1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid

1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 84801765) has the molecular formula C12H12ClFO2 and a molecular weight of 242.68 g/mol. Its IUPAC name is 1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid
PubChem CID84801765
Molecular FormulaC12H12ClFO2
Molecular Weight242.68 g/mol
Exact Mass242.05
IUPAC Name1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1cc(Cl)cc(C2(C(=O)O)CCC2)c1F
InChIInChI=1S/C12H12ClFO2/c1-7-5-8(13)6-9(10(7)14)12(11(15)16)3-2-4-12/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyKSDZKWYHEHRMFI-UHFFFAOYSA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-chloro-2,3-dimethylphenyl)cyclohexane-1-carboxylic acid
CID 117420844
1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117434426
1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
CID 83412485
1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117424291
1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid
CID 117439165
1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid
CID 117114337
1-(5-chloro-2-fluoro-3-methylphenyl)cyclopentan-1-amine
CID 84791900
1-(3-chloro-2,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 117114085
1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117477551
1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117388740
5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid
CID 117383281
1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344418

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid (CID 84801765) is 1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid is Cc1cc(Cl)cc(C2(C(=O)O)CCC2)c1F.
What is the InChIKey of 1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is KSDZKWYHEHRMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO2/c1-7-5-8(13)6-9(10(7)14)12(11(15)16)3-2-4-12/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid?
1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 242.68 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 84801765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).