6-chloro-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]quinoline

C18H10ClF4NO — CID 89309506

IUPAC6-chloro-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]quinoline
SMILESFc1ccc(C2(C(F)(F)c3ccc4cc(Cl)ccc4n3)CO2)c(F)c1
InChIInChI=1S/C18H10ClF4NO/c19-11-2-5-15-10(7-11)1-6-16(24-15)18(22,23)17(9-25-17)13-4-3-12(20)8-14(13)21/h1-8H,9H2
InChIKeyVJUVEYNLHCADPB-UHFFFAOYSA-N
MW367.73 g/mol
LogP5.18
Rot. Bonds3

About 6-chloro-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]quinoline

6-chloro-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]quinoline (PubChem CID 89309506) has the molecular formula C18H10ClF4NO and a molecular weight of 367.73 g/mol. Its IUPAC name is 6-chloro-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]quinoline.

Molecular Properties

Compound Name6-chloro-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]quinoline
PubChem CID89309506
Molecular FormulaC18H10ClF4NO
Molecular Weight367.73 g/mol
Exact Mass367.04
IUPAC Name6-chloro-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]quinoline
SMILESFc1ccc(C2(C(F)(F)c3ccc4cc(Cl)ccc4n3)CO2)c(F)c1
InChIInChI=1S/C18H10ClF4NO/c19-11-2-5-15-10(7-11)1-6-16(24-15)18(22,23)17(9-25-17)13-4-3-12(20)8-14(13)21/h1-8H,9H2
InChIKeyVJUVEYNLHCADPB-UHFFFAOYSA-N
XLogP5.18
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.73
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]quinoline?
The IUPAC name of 6-chloro-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]quinoline (CID 89309506) is 6-chloro-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]quinoline.
What is the SMILES notation for 6-chloro-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]quinoline?
The canonical SMILES for 6-chloro-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]quinoline is Fc1ccc(C2(C(F)(F)c3ccc4cc(Cl)ccc4n3)CO2)c(F)c1.
What is the InChIKey of 6-chloro-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]quinoline?
The InChIKey is VJUVEYNLHCADPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF4NO/c19-11-2-5-15-10(7-11)1-6-16(24-15)18(22,23)17(9-25-17)13-4-3-12(20)8-14(13)21/h1-8H,9H2.
What are the key properties of 6-chloro-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]quinoline?
6-chloro-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]quinoline has a molecular weight of 367.73 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]quinoline is sourced from PubChem (CID 89309506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).