4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C19H19FN2O — CID 2818325

IUPAC4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C19H19FN2O/c1-11-14(10-21)17(12-4-6-13(20)7-5-12)18-15(22-11)8-19(2,3)9-16(18)23/h4-7,17,22H,8-9H2,1-3H3
InChIKeyPSXWJDFMOXENGN-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.95
Rot. Bonds1

About 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2818325) has the molecular formula C19H19FN2O and a molecular weight of 310.37 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2818325
Molecular FormulaC19H19FN2O
Molecular Weight310.37 g/mol
Exact Mass310.15
IUPAC Name4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C19H19FN2O/c1-11-14(10-21)17(12-4-6-13(20)7-5-12)18-15(22-11)8-19(2,3)9-16(18)23/h4-7,17,22H,8-9H2,1-3H3
InChIKeyPSXWJDFMOXENGN-UHFFFAOYSA-N
XLogP3.95
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 2818325) is 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1=C(C#N)C(c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PSXWJDFMOXENGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O/c1-11-14(10-21)17(12-4-6-13(20)7-5-12)18-15(22-11)8-19(2,3)9-16(18)23/h4-7,17,22H,8-9H2,1-3H3.
What are the key properties of 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 310.37 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2818325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).