[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride

C31H23ClF4NOP — CID 155093369

IUPAC[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride
SMILESFc1cc(C(F)(F)F)ccc1C=Cc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)co1.[Cl-]
InChIInChI=1S/C31H23F4NOP.ClH/c32-29-20-24(31(33,34)35)18-16-23(29)17-19-30-36-25(21-37-30)22-38(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28;/h1-21H,22H2;1H/q+1;/p-1
InChIKeyUSXKHRFAWSKQIY-UHFFFAOYSA-M
MW567.95 g/mol
LogP4.50
Rot. Bonds7

About [2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride

[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride (PubChem CID 155093369) has the molecular formula C31H23ClF4NOP and a molecular weight of 567.95 g/mol. Its IUPAC name is [2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride
PubChem CID155093369
Molecular FormulaC31H23ClF4NOP
Molecular Weight567.95 g/mol
Exact Mass567.11
IUPAC Name[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride
SMILESFc1cc(C(F)(F)F)ccc1C=Cc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)co1.[Cl-]
InChIInChI=1S/C31H23F4NOP.ClH/c32-29-20-24(31(33,34)35)18-16-23(29)17-19-30-36-25(21-37-30)22-38(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28;/h1-21H,22H2;1H/q+1;/p-1
InChIKeyUSXKHRFAWSKQIY-UHFFFAOYSA-M
XLogP4.50
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.95
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride?
The IUPAC name of [2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride (CID 155093369) is [2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride.
What is the SMILES notation for [2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride?
The canonical SMILES for [2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride is Fc1cc(C(F)(F)F)ccc1C=Cc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)co1.[Cl-].
What is the InChIKey of [2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride?
The InChIKey is USXKHRFAWSKQIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H23F4NOP.ClH/c32-29-20-24(31(33,34)35)18-16-23(29)17-19-30-36-25(21-37-30)22-38(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28;/h1-21H,22H2;1H/q+1;/p-1.
What are the key properties of [2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride?
[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride has a molecular weight of 567.95 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride is sourced from PubChem (CID 155093369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).