1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane

C24H16BrF11O3 — CID 159936262

IUPAC1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane
SMILESC.Fc1cc(Br)cc(OC(F)(F)C(F)F)c1.O=C(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C15H8F6O2.C8H4BrF5O.CH4/c16-10-3-1-8(2-4-10)13(22)9-5-11(17)7-12(6-9)23-15(20,21)14(18)19;9-4-1-5(10)3-6(2-4)15-8(13,14)7(11)12;/h1-7,14H;1-3,7H;1H4
InChIKeyOAHDXAMFKIOMHY-UHFFFAOYSA-N
MW641.27 g/mol
LogP8.89
Rot. Bonds8

About 1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane

1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane (PubChem CID 159936262) has the molecular formula C24H16BrF11O3 and a molecular weight of 641.27 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane.

Molecular Properties

Compound Name1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane
PubChem CID159936262
Molecular FormulaC24H16BrF11O3
Molecular Weight641.27 g/mol
Exact Mass640.01
IUPAC Name1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane
SMILESC.Fc1cc(Br)cc(OC(F)(F)C(F)F)c1.O=C(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C15H8F6O2.C8H4BrF5O.CH4/c16-10-3-1-8(2-4-10)13(22)9-5-11(17)7-12(6-9)23-15(20,21)14(18)19;9-4-1-5(10)3-6(2-4)15-8(13,14)7(11)12;/h1-7,14H;1-3,7H;1H4
InChIKeyOAHDXAMFKIOMHY-UHFFFAOYSA-N
XLogP8.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.27
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane?
The IUPAC name of 1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane (CID 159936262) is 1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane.
What is the SMILES notation for 1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane?
The canonical SMILES for 1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane is C.Fc1cc(Br)cc(OC(F)(F)C(F)F)c1.O=C(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane?
The InChIKey is OAHDXAMFKIOMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6O2.C8H4BrF5O.CH4/c16-10-3-1-8(2-4-10)13(22)9-5-11(17)7-12(6-9)23-15(20,21)14(18)19;9-4-1-5(10)3-6(2-4)15-8(13,14)7(11)12;/h1-7,14H;1-3,7H;1H4.
What are the key properties of 1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane?
1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane has a molecular weight of 641.27 g/mol, XLogP of 8.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene;(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;methane is sourced from PubChem (CID 159936262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).