3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid

C13H14BrFO2 — CID 83148148

IUPAC3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid
SMILESCC(Cc1cc(Br)ccc1F)(C(=O)O)C1CC1
InChIInChI=1S/C13H14BrFO2/c1-13(12(16)17,9-2-3-9)7-8-6-10(14)4-5-11(8)15/h4-6,9H,2-3,7H2,1H3,(H,16,17)
InChIKeyPPPFQWYCUQFRRN-UHFFFAOYSA-N
MW301.15 g/mol
LogP3.63
Rot. Bonds4

About 3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid

3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid (PubChem CID 83148148) has the molecular formula C13H14BrFO2 and a molecular weight of 301.15 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid
PubChem CID83148148
Molecular FormulaC13H14BrFO2
Molecular Weight301.15 g/mol
Exact Mass300.02
IUPAC Name3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid
SMILESCC(Cc1cc(Br)ccc1F)(C(=O)O)C1CC1
InChIInChI=1S/C13H14BrFO2/c1-13(12(16)17,9-2-3-9)7-8-6-10(14)4-5-11(8)15/h4-6,9H,2-3,7H2,1H3,(H,16,17)
InChIKeyPPPFQWYCUQFRRN-UHFFFAOYSA-N
XLogP3.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 114900344
2-(5-bromo-2-fluorophenyl)-1-cyclopropylethanone
CID 62622639
3-(4-bromothiophen-2-yl)-2-cyclopropyl-2-methylpropanoic acid
CID 83148913
3-(4-chloro-3-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 107883030
1-(5-bromo-2-fluorophenyl)-2-methylpropan-2-amine
CID 62622009
4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene
CID 79453032
1-(5-bromo-2-fluorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 66036998
2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone
CID 80602139
3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid
CID 79623525
2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid
CID 63402487
3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid
CID 146134894
[1-[(5-bromo-2-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanol
CID 66026576

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid (CID 83148148) is 3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid is CC(Cc1cc(Br)ccc1F)(C(=O)O)C1CC1.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid?
The InChIKey is PPPFQWYCUQFRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO2/c1-13(12(16)17,9-2-3-9)7-8-6-10(14)4-5-11(8)15/h4-6,9H,2-3,7H2,1H3,(H,16,17).
What are the key properties of 3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid?
3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid has a molecular weight of 301.15 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 83148148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).