3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid

C12H11BrF2O2 — CID 117490252

IUPAC3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cc(F)c(Br)c(F)c1)C1CC1
InChIInChI=1S/C12H11BrF2O2/c13-12-9(14)3-7(4-10(12)15)8(5-11(16)17)6-1-2-6/h3-4,6,8H,1-2,5H2,(H,16,17)
InChIKeyIUACRUHFBCGBAQ-UHFFFAOYSA-N
MW305.12 g/mol
LogP3.70
Rot. Bonds4

About 3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid

3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid (PubChem CID 117490252) has the molecular formula C12H11BrF2O2 and a molecular weight of 305.12 g/mol. Its IUPAC name is 3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid
PubChem CID117490252
Molecular FormulaC12H11BrF2O2
Molecular Weight305.12 g/mol
Exact Mass303.99
IUPAC Name3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cc(F)c(Br)c(F)c1)C1CC1
InChIInChI=1S/C12H11BrF2O2/c13-12-9(14)3-7(4-10(12)15)8(5-11(16)17)6-1-2-6/h3-4,6,8H,1-2,5H2,(H,16,17)
InChIKeyIUACRUHFBCGBAQ-UHFFFAOYSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
CID 117389246
3-cyclobutyl-3-(3,4-difluorophenyl)propanoic acid
CID 82292705
3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117449817
3-cyclopropyl-3-(4-fluoro-3-propan-2-ylphenyl)propanoic acid
CID 117379319
3-cyclopropyl-3-(3-fluoro-5-methoxyphenyl)propanoic acid
CID 117348798
3-(3-chloro-5-ethyl-4-fluorophenyl)-3-cyclopropylpropanoic acid
CID 117429853
3-(7-bromo-2,3-dihydro-1H-inden-5-yl)-3-cyclopropylpropanoic acid
CID 117493974
3-cyclopropyl-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 117457802
(1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one
CID 97304173
3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid
CID 82291605
3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid
CID 117107864
(3R)-3-cyclohexyl-3-(4-fluorophenyl)propanoic acid
CID 51711852

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid (CID 117490252) is 3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid is O=C(O)CC(c1cc(F)c(Br)c(F)c1)C1CC1.
What is the InChIKey of 3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid?
The InChIKey is IUACRUHFBCGBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2O2/c13-12-9(14)3-7(4-10(12)15)8(5-11(16)17)6-1-2-6/h3-4,6,8H,1-2,5H2,(H,16,17).
What are the key properties of 3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid?
3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid has a molecular weight of 305.12 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117490252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).