[(4-bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate

C18H13BrF2O2 — CID 134888166

IUPAC[(4-bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate
SMILESCC(=O)OC(C1=C(c2ccccc2)C1(F)F)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrF2O2/c1-11(22)23-17(13-7-9-14(19)10-8-13)16-15(18(16,20)21)12-5-3-2-4-6-12/h2-10,17H,1H3
InChIKeyICPVCFDWVUSXFN-UHFFFAOYSA-N
MW379.20 g/mol
LogP5.16
Rot. Bonds4

About [(4-bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate

[(4-bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate (PubChem CID 134888166) has the molecular formula C18H13BrF2O2 and a molecular weight of 379.20 g/mol. Its IUPAC name is [(4-bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate.

Molecular Properties

Compound Name[(4-bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate
PubChem CID134888166
Molecular FormulaC18H13BrF2O2
Molecular Weight379.20 g/mol
Exact Mass378.01
IUPAC Name[(4-bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate
SMILESCC(=O)OC(C1=C(c2ccccc2)C1(F)F)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrF2O2/c1-11(22)23-17(13-7-9-14(19)10-8-13)16-15(18(16,20)21)12-5-3-2-4-6-12/h2-10,17H,1H3
InChIKeyICPVCFDWVUSXFN-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.20
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,5R)-5-(4-bromophenyl)-4-phenyloxolan-2-one
CID 6636442
(4R,5S)-5-(4-bromophenyl)-4-phenyloxolan-2-one
CID 14947879
2-(4-Bromophenyl)-4-(2-fluoroethoxy)-2,3-dihydropyran-6-one
CID 53382865
(2-Fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate
CID 12746870
4-Bromo-3-fluorobenzyl acetate
CID 68743748
(4S,5S)-4-(4-Bromophenyl)-5-phenyl-5-(trifluoromethyl)dihydrofuran-2(3H)-one
CID 71581376
(4S,5S)-5-(4-Bromophenyl)-4-phenyl-5-(trifluoromethyl)dihydrofuran-2(3H)-one
CID 71581393
2-Phenyl-3-(4-bromophenyl)-oxirane
CID 560688
4-Bromobenzyl acetate
CID 11107126
4-Bromobenzyl 2,2,2-trifluoroacetate
CID 13184629
4-Bromobenzyl alcohol, heptafluorobutyrate
CID 91725355
4-Bromobenzyl alcohol, pentafluoropropionate
CID 91725356

Frequently Asked Questions

What is the IUPAC name of [(4-bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate?
The IUPAC name of [(4-bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate (CID 134888166) is [(4-bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate.
What is the SMILES notation for [(4-bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate?
The canonical SMILES for [(4-bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate is CC(=O)OC(C1=C(c2ccccc2)C1(F)F)c1ccc(Br)cc1.
What is the InChIKey of [(4-bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate?
The InChIKey is ICPVCFDWVUSXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF2O2/c1-11(22)23-17(13-7-9-14(19)10-8-13)16-15(18(16,20)21)12-5-3-2-4-6-12/h2-10,17H,1H3.
What are the key properties of [(4-bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate?
[(4-bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate has a molecular weight of 379.20 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate is sourced from PubChem (CID 134888166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).