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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Bromophenyl)cyclobutane-1-carboxylic acid
CID 16769973
2-(2-Bromophenyl)-2-methylpropanoic acid
CID 14112224
2-(3-Bromo-4-isobutyl-phenyl)-propionic acid
CID 11778660
2-Bromo-4-fluorophenylacetic acid
CID 3477809
2-(5-Bromo-2-fluorophenyl)acetic acid
CID 3584690
2-(4-Bromophenyl)-2-methylpropanoic acid
CID 10933679
1-(3-Bromophenyl)cyclopentane-1-carboxylic acid
CID 15742725
1-(4-Bromophenyl)cyclobutane-1-carboxylic acid
CID 16769919
3-Bromo-4-fluorophenylacetic Acid
CID 3416339
Methyl 2-(2-bromophenyl)-2-methylpropanoate
CID 10825020
1-(2-Bromophenyl)cyclopropane-1-carboxylic acid
CID 20026176
3-(3-Bromo-2-fluorophenyl)propanoic acid
CID 58614096

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).