methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate

C17H14BrFO2 — CID 118237237

IUPACmethyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(F)C(c2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C17H14BrFO2/c1-21-16(20)17(19)14(11-5-3-2-4-6-11)15(17)12-7-9-13(18)10-8-12/h2-10,14-15H,1H3
InChIKeyCQFYNXGDBMPAJA-UHFFFAOYSA-N
MW349.20 g/mol
LogP4.21
Rot. Bonds3

About methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate

methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate (PubChem CID 118237237) has the molecular formula C17H14BrFO2 and a molecular weight of 349.20 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate
PubChem CID118237237
Molecular FormulaC17H14BrFO2
Molecular Weight349.20 g/mol
Exact Mass348.02
IUPAC Namemethyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(F)C(c2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C17H14BrFO2/c1-21-16(20)17(19)14(11-5-3-2-4-6-11)15(17)12-7-9-13(18)10-8-12/h2-10,14-15H,1H3
InChIKeyCQFYNXGDBMPAJA-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate (CID 118237237) is methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate is COC(=O)C1(F)C(c2ccccc2)C1c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate?
The InChIKey is CQFYNXGDBMPAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFO2/c1-21-16(20)17(19)14(11-5-3-2-4-6-11)15(17)12-7-9-13(18)10-8-12/h2-10,14-15H,1H3.
What are the key properties of methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate?
methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate has a molecular weight of 349.20 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 118237237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).