[4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane

C21H12BrF8P — CID 164667183

IUPAC[4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane
SMILESFC(F)(F)c1ccc(P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)Br)cc2)cc1
InChIInChI=1S/C21H12BrF8P/c22-19(23,24)13-1-7-16(8-2-13)31(17-9-3-14(4-10-17)20(25,26)27)18-11-5-15(6-12-18)21(28,29)30/h1-12H
InChIKeyGKFPRXKRPZMELR-UHFFFAOYSA-N
MW527.19 g/mol
LogP6.93
Rot. Bonds4

About [4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane

[4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane (PubChem CID 164667183) has the molecular formula C21H12BrF8P and a molecular weight of 527.19 g/mol. Its IUPAC name is [4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane.

Molecular Properties

Compound Name[4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane
PubChem CID164667183
Molecular FormulaC21H12BrF8P
Molecular Weight527.19 g/mol
Exact Mass525.97
IUPAC Name[4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane
SMILESFC(F)(F)c1ccc(P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)Br)cc2)cc1
InChIInChI=1S/C21H12BrF8P/c22-19(23,24)13-1-7-16(8-2-13)31(17-9-3-14(4-10-17)20(25,26)27)18-11-5-15(6-12-18)21(28,29)30/h1-12H
InChIKeyGKFPRXKRPZMELR-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.19
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane?
The IUPAC name of [4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane (CID 164667183) is [4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane.
What is the SMILES notation for [4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane?
The canonical SMILES for [4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane is FC(F)(F)c1ccc(P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)Br)cc2)cc1.
What is the InChIKey of [4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane?
The InChIKey is GKFPRXKRPZMELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrF8P/c22-19(23,24)13-1-7-16(8-2-13)31(17-9-3-14(4-10-17)20(25,26)27)18-11-5-15(6-12-18)21(28,29)30/h1-12H.
What are the key properties of [4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane?
[4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane has a molecular weight of 527.19 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane is sourced from PubChem (CID 164667183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).