2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid

C12H12BrFO3 — CID 106206412

IUPAC2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(OCCC2CC2)c(F)c1Br
InChIInChI=1S/C12H12BrFO3/c13-10-8(12(15)16)3-4-9(11(10)14)17-6-5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKeyOFSBKTCCGDLPTE-UHFFFAOYSA-N
MW303.13 g/mol
LogP3.47
Rot. Bonds5

About 2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid

2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid (PubChem CID 106206412) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is 2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid
PubChem CID106206412
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Name2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(OCCC2CC2)c(F)c1Br
InChIInChI=1S/C12H12BrFO3/c13-10-8(12(15)16)3-4-9(11(10)14)17-6-5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKeyOFSBKTCCGDLPTE-UHFFFAOYSA-N
XLogP3.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid
CID 107540754
2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid
CID 107540662
2-(2-cyclopropylethoxy)-5-(trifluoromethyl)benzoic acid
CID 114157343
2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzonitrile
CID 106201470
2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid
CID 107540612
4-amino-2-(2-cyclobutylethoxy)benzoic acid
CID 106203435
3-(2-cyclopropylethoxy)-2-methylbenzoic acid
CID 82827361
2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
CID 107540785
3-bromo-4-(2-cyclobutylethoxy)benzoic acid
CID 106206434
2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid
CID 107539901
2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid
CID 107540745
2-bromo-4-(cyclopropylamino)-3-fluorobenzoic acid
CID 107539912

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid (CID 106206412) is 2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid is O=C(O)c1ccc(OCCC2CC2)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid?
The InChIKey is OFSBKTCCGDLPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c13-10-8(12(15)16)3-4-9(11(10)14)17-6-5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,15,16).
What are the key properties of 2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid?
2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid has a molecular weight of 303.13 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid is sourced from PubChem (CID 106206412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).