2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine

C22H14F7NO2 — CID 58554519

IUPAC2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine
SMILESFc1ccc(C2(C(F)(F)c3ccc(-c4ccc(OCC(F)(F)F)cc4)cn3)CO2)c(F)c1
InChIInChI=1S/C22H14F7NO2/c23-15-4-7-17(18(24)9-15)20(11-32-20)22(28,29)19-8-3-14(10-30-19)13-1-5-16(6-2-13)31-12-21(25,26)27/h1-10H,11-12H2
InChIKeyDJCFJCVZNJEOAT-UHFFFAOYSA-N
MW457.35 g/mol
LogP5.99
Rot. Bonds6

About 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine

2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine (PubChem CID 58554519) has the molecular formula C22H14F7NO2 and a molecular weight of 457.35 g/mol. Its IUPAC name is 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine.

Molecular Properties

Compound Name2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine
PubChem CID58554519
Molecular FormulaC22H14F7NO2
Molecular Weight457.35 g/mol
Exact Mass457.09
IUPAC Name2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine
SMILESFc1ccc(C2(C(F)(F)c3ccc(-c4ccc(OCC(F)(F)F)cc4)cn3)CO2)c(F)c1
InChIInChI=1S/C22H14F7NO2/c23-15-4-7-17(18(24)9-15)20(11-32-20)22(28,29)19-8-3-14(10-30-19)13-1-5-16(6-2-13)31-12-21(25,26)27/h1-10H,11-12H2
InChIKeyDJCFJCVZNJEOAT-UHFFFAOYSA-N
XLogP5.99
TPSA34.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.35
LogP ≤ 55.99
H-Bond Donors ≤ 50
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 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine?
The IUPAC name of 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine (CID 58554519) is 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine.
What is the SMILES notation for 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine?
The canonical SMILES for 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine is Fc1ccc(C2(C(F)(F)c3ccc(-c4ccc(OCC(F)(F)F)cc4)cn3)CO2)c(F)c1.
What is the InChIKey of 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine?
The InChIKey is DJCFJCVZNJEOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F7NO2/c23-15-4-7-17(18(24)9-15)20(11-32-20)22(28,29)19-8-3-14(10-30-19)13-1-5-16(6-2-13)31-12-21(25,26)27/h1-10H,11-12H2.
What are the key properties of 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine?
2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine has a molecular weight of 457.35 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine is sourced from PubChem (CID 58554519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).