1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid

C11H9BrF2O2 — CID 117469960

IUPAC1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(C(F)F)c(Br)c2)CC1
InChIInChI=1S/C11H9BrF2O2/c12-8-5-6(1-2-7(8)9(13)14)11(3-4-11)10(15)16/h1-2,5,9H,3-4H2,(H,15,16)
InChIKeyGMRHKKWXRACEQD-UHFFFAOYSA-N
MW291.09 g/mol
LogP3.50
Rot. Bonds3

About 1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid

1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 117469960) has the molecular formula C11H9BrF2O2 and a molecular weight of 291.09 g/mol. Its IUPAC name is 1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID117469960
Molecular FormulaC11H9BrF2O2
Molecular Weight291.09 g/mol
Exact Mass289.98
IUPAC Name1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(C(F)F)c(Br)c2)CC1
InChIInChI=1S/C11H9BrF2O2/c12-8-5-6(1-2-7(8)9(13)14)11(3-4-11)10(15)16/h1-2,5,9H,3-4H2,(H,15,16)
InChIKeyGMRHKKWXRACEQD-UHFFFAOYSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclopropane-1-carboxylic acid
CID 117328252
1-[4-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117361935
1-(3-bromo-4-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 83731582
1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid
CID 117357152
1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid
CID 117457005
1-(3-bromo-4-cyclobutyloxyphenyl)cyclopropane-1-carboxylic acid
CID 117495952
1-[4-(4-bromo-3-fluorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 11501240
1-(3-phenyl-4-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 117450257
1-(4-bromo-3,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 84811106
1-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 23568520
1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid
CID 117357088
1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498388

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 117469960) is 1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(C(F)F)c(Br)c2)CC1.
What is the InChIKey of 1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is GMRHKKWXRACEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2O2/c12-8-5-6(1-2-7(8)9(13)14)11(3-4-11)10(15)16/h1-2,5,9H,3-4H2,(H,15,16).
What are the key properties of 1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 291.09 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117469960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).