4-[2-(3,4-dibromophenyl)-1-fluorocyclopropyl]benzoic acid

C16H11Br2FO2 — CID 15340065

IUPAC4-[2-(3,4-dibromophenyl)-1-fluorocyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(F)CC2c2ccc(Br)c(Br)c2)cc1
InChIInChI=1S/C16H11Br2FO2/c17-13-6-3-10(7-14(13)18)12-8-16(12,19)11-4-1-9(2-5-11)15(20)21/h1-7,12H,8H2,(H,20,21)
InChIKeyVBFLZYQLYLSCHE-UHFFFAOYSA-N
MW414.07 g/mol
LogP5.26
Rot. Bonds3

About 4-[2-(3,4-dibromophenyl)-1-fluorocyclopropyl]benzoic acid

4-[2-(3,4-dibromophenyl)-1-fluorocyclopropyl]benzoic acid (PubChem CID 15340065) has the molecular formula C16H11Br2FO2 and a molecular weight of 414.07 g/mol. Its IUPAC name is 4-[2-(3,4-dibromophenyl)-1-fluorocyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,4-dibromophenyl)-1-fluorocyclopropyl]benzoic acid
PubChem CID15340065
Molecular FormulaC16H11Br2FO2
Molecular Weight414.07 g/mol
Exact Mass411.91
IUPAC Name4-[2-(3,4-dibromophenyl)-1-fluorocyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(F)CC2c2ccc(Br)c(Br)c2)cc1
InChIInChI=1S/C16H11Br2FO2/c17-13-6-3-10(7-14(13)18)12-8-16(12,19)11-4-1-9(2-5-11)15(20)21/h1-7,12H,8H2,(H,20,21)
InChIKeyVBFLZYQLYLSCHE-UHFFFAOYSA-N
XLogP5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.07
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dibromophenyl)-1-fluorocyclopropyl]benzoic acid?
The IUPAC name of 4-[2-(3,4-dibromophenyl)-1-fluorocyclopropyl]benzoic acid (CID 15340065) is 4-[2-(3,4-dibromophenyl)-1-fluorocyclopropyl]benzoic acid.
What is the SMILES notation for 4-[2-(3,4-dibromophenyl)-1-fluorocyclopropyl]benzoic acid?
The canonical SMILES for 4-[2-(3,4-dibromophenyl)-1-fluorocyclopropyl]benzoic acid is O=C(O)c1ccc(C2(F)CC2c2ccc(Br)c(Br)c2)cc1.
What is the InChIKey of 4-[2-(3,4-dibromophenyl)-1-fluorocyclopropyl]benzoic acid?
The InChIKey is VBFLZYQLYLSCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2FO2/c17-13-6-3-10(7-14(13)18)12-8-16(12,19)11-4-1-9(2-5-11)15(20)21/h1-7,12H,8H2,(H,20,21).
What are the key properties of 4-[2-(3,4-dibromophenyl)-1-fluorocyclopropyl]benzoic acid?
4-[2-(3,4-dibromophenyl)-1-fluorocyclopropyl]benzoic acid has a molecular weight of 414.07 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dibromophenyl)-1-fluorocyclopropyl]benzoic acid is sourced from PubChem (CID 15340065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).