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

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Related Compounds

methyl 2-(4-bromophenyl)-3-ethyl-1-fluorocyclopropane-1-carboxylate
CID 123601380
cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
CID 177310647
methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 24795943
[3-(4-bromophenyl)-2,2-difluorocyclopropyl]-phenylmethanone
CID 102108070
(1S,2S,3S)-2-(4-bromophenyl)-1-fluoro-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 118237229
methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate
CID 11834726
methyl (1S,2R,3R)-2-methyl-1,3-diphenylcyclopropane-1-carboxylate
CID 102081874
dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate
CID 56656594
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
(1R,2R,3R)-1-fluoro-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-3-phenylcyclopropane-1-carboxamide
CID 90071089
(1R,2R,3R)-1-fluoro-N-hydroxy-2-[4-(4-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide
CID 118245774
methyl (4R)-2-[(4-bromophenyl)methyl]-4-phenylpyrrolidine-2-carboxylate
CID 71119843

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).