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

C12H12BrFO2 — CID 117462812

IUPAC1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1c(Br)cc(F)cc1C1(C(=O)O)CCC1
InChIInChI=1S/C12H12BrFO2/c1-7-9(5-8(14)6-10(7)13)12(11(15)16)3-2-4-12/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyFHEJWCMHCNUBFX-UHFFFAOYSA-N
MW287.13 g/mol
LogP3.40
Rot. Bonds2

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

1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117462812) has the molecular formula C12H12BrFO2 and a molecular weight of 287.13 g/mol. Its IUPAC name is 1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117462812
Molecular FormulaC12H12BrFO2
Molecular Weight287.13 g/mol
Exact Mass286.00
IUPAC Name1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1c(Br)cc(F)cc1C1(C(=O)O)CCC1
InChIInChI=1S/C12H12BrFO2/c1-7-9(5-8(14)6-10(7)13)12(11(15)16)3-2-4-12/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyFHEJWCMHCNUBFX-UHFFFAOYSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117481805
1-(2-bromo-5-fluorophenyl)cyclobutane-1-carboxylic acid
CID 117434876
1-(3-chloro-5-fluoro-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 117329375
1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid
CID 117114337
1-(2,3,5-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117311256
1-(5-fluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117344962
1-(5-fluoro-2-methoxy-3-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419827
1-(5-fluoro-2-hydroxy-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 117299943
1-(3,5-difluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393688
5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid
CID 117383281
1-(4-bromo-2-fluoro-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 117434862
1-(2-chloro-5-fluorophenyl)cyclopentane-1-carboxylic acid
CID 82622172

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid (CID 117462812) is 1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid is Cc1c(Br)cc(F)cc1C1(C(=O)O)CCC1.
What is the InChIKey of 1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is FHEJWCMHCNUBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO2/c1-7-9(5-8(14)6-10(7)13)12(11(15)16)3-2-4-12/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid?
1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 287.13 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117462812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).