[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]-[4-(trifluoromethyl)phenyl]methanol

C22H14F7NO2 — CID 86675445

IUPAC[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]-[4-(trifluoromethyl)phenyl]methanol
SMILESOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1
InChIInChI=1S/C22H14F7NO2/c23-15-6-7-16(17(24)9-15)20(11-32-20)21(25,26)18-8-3-13(10-30-18)19(31)12-1-4-14(5-2-12)22(27,28)29/h1-10,19,31H,11H2
InChIKeyCEUIXKVNTKKBEM-UHFFFAOYSA-N
MW457.35 g/mol
LogP5.48
Rot. Bonds5

About [6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]-[4-(trifluoromethyl)phenyl]methanol

[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 86675445) has the molecular formula C22H14F7NO2 and a molecular weight of 457.35 g/mol. Its IUPAC name is [6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]-[4-(trifluoromethyl)phenyl]methanol
PubChem CID86675445
Molecular FormulaC22H14F7NO2
Molecular Weight457.35 g/mol
Exact Mass457.09
IUPAC Name[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]-[4-(trifluoromethyl)phenyl]methanol
SMILESOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1
InChIInChI=1S/C22H14F7NO2/c23-15-6-7-16(17(24)9-15)20(11-32-20)21(25,26)18-8-3-13(10-30-18)19(31)12-1-4-14(5-2-12)22(27,28)29/h1-10,19,31H,11H2
InChIKeyCEUIXKVNTKKBEM-UHFFFAOYSA-N
XLogP5.48
TPSA45.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.35
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]-[4-(trifluoromethyl)phenyl]methanol (CID 86675445) is [6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]-[4-(trifluoromethyl)phenyl]methanol is OC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.
What is the InChIKey of [6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is CEUIXKVNTKKBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F7NO2/c23-15-6-7-16(17(24)9-15)20(11-32-20)21(25,26)18-8-3-13(10-30-18)19(31)12-1-4-14(5-2-12)22(27,28)29/h1-10,19,31H,11H2.
What are the key properties of [6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]-[4-(trifluoromethyl)phenyl]methanol?
[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 457.35 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 86675445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).