6-fluoro-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]-2-(trifluoromethyl)quinolin-4-one

C18H18F4N2O — CID 71624836

IUPAC6-fluoro-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]-2-(trifluoromethyl)quinolin-4-one
SMILESO=c1cc(C(F)(F)F)n(C/C=C/CN2CCCC2)c2ccc(F)cc12
InChIInChI=1S/C18H18F4N2O/c19-13-5-6-15-14(11-13)16(25)12-17(18(20,21)22)24(15)10-4-3-9-23-7-1-2-8-23/h3-6,11-12H,1-2,7-10H2/b4-3+
InChIKeyLYZMJTKNLHYBPK-ONEGZZNKSA-N
MW354.35 g/mol
LogP3.81
Rot. Bonds4

About 6-fluoro-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]-2-(trifluoromethyl)quinolin-4-one

6-fluoro-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]-2-(trifluoromethyl)quinolin-4-one (PubChem CID 71624836) has the molecular formula C18H18F4N2O and a molecular weight of 354.35 g/mol. Its IUPAC name is 6-fluoro-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]-2-(trifluoromethyl)quinolin-4-one.

Molecular Properties

Compound Name6-fluoro-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]-2-(trifluoromethyl)quinolin-4-one
PubChem CID71624836
Molecular FormulaC18H18F4N2O
Molecular Weight354.35 g/mol
Exact Mass354.14
IUPAC Name6-fluoro-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]-2-(trifluoromethyl)quinolin-4-one
SMILESO=c1cc(C(F)(F)F)n(C/C=C/CN2CCCC2)c2ccc(F)cc12
InChIInChI=1S/C18H18F4N2O/c19-13-5-6-15-14(11-13)16(25)12-17(18(20,21)22)24(15)10-4-3-9-23-7-1-2-8-23/h3-6,11-12H,1-2,7-10H2/b4-3+
InChIKeyLYZMJTKNLHYBPK-ONEGZZNKSA-N
XLogP3.81
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]-2-(trifluoromethyl)quinolin-4-one?
The IUPAC name of 6-fluoro-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]-2-(trifluoromethyl)quinolin-4-one (CID 71624836) is 6-fluoro-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]-2-(trifluoromethyl)quinolin-4-one.
What is the SMILES notation for 6-fluoro-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]-2-(trifluoromethyl)quinolin-4-one?
The canonical SMILES for 6-fluoro-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]-2-(trifluoromethyl)quinolin-4-one is O=c1cc(C(F)(F)F)n(C/C=C/CN2CCCC2)c2ccc(F)cc12.
What is the InChIKey of 6-fluoro-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]-2-(trifluoromethyl)quinolin-4-one?
The InChIKey is LYZMJTKNLHYBPK-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H18F4N2O/c19-13-5-6-15-14(11-13)16(25)12-17(18(20,21)22)24(15)10-4-3-9-23-7-1-2-8-23/h3-6,11-12H,1-2,7-10H2/b4-3+.
What are the key properties of 6-fluoro-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]-2-(trifluoromethyl)quinolin-4-one?
6-fluoro-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]-2-(trifluoromethyl)quinolin-4-one has a molecular weight of 354.35 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]-2-(trifluoromethyl)quinolin-4-one is sourced from PubChem (CID 71624836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).