1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid

C11H9BrF2O2 — CID 117469962

IUPAC1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1cc(Br)c(F)c(C2(C(=O)O)CC2)c1F
InChIInChI=1S/C11H9BrF2O2/c1-5-4-6(12)9(14)7(8(5)13)11(2-3-11)10(15)16/h4H,2-3H2,1H3,(H,15,16)
InChIKeyCBPSTWZSWYIEMU-UHFFFAOYSA-N
MW291.09 g/mol
LogP3.15
Rot. Bonds2

About 1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid

1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117469962) has the molecular formula C11H9BrF2O2 and a molecular weight of 291.09 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid
PubChem CID117469962
Molecular FormulaC11H9BrF2O2
Molecular Weight291.09 g/mol
Exact Mass289.98
IUPAC Name1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1cc(Br)c(F)c(C2(C(=O)O)CC2)c1F
InChIInChI=1S/C11H9BrF2O2/c1-5-4-6(12)9(14)7(8(5)13)11(2-3-11)10(15)16/h4H,2-3H2,1H3,(H,15,16)
InChIKeyCBPSTWZSWYIEMU-UHFFFAOYSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 117472822
1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropan-1-ol
CID 117411677
1-(2-fluoro-6-methoxy-3,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84799157
1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid
CID 117439165
1-(2-fluoro-6-hydroxy-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 84781133
1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid
CID 117112363
1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117388765
1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117492029
1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117490227
1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopentan-1-amine
CID 117468481
4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid
CID 117445646
1-(2,3,5,6-tetramethylphenyl)cyclopropane-1-carboxylic acid
CID 82285493

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid (CID 117469962) is 1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid is Cc1cc(Br)c(F)c(C2(C(=O)O)CC2)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is CBPSTWZSWYIEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2O2/c1-5-4-6(12)9(14)7(8(5)13)11(2-3-11)10(15)16/h4H,2-3H2,1H3,(H,15,16).
What are the key properties of 1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid?
1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 291.09 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117469962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).