1-(8-methylidene-6,7-dihydro-5H-quinolin-5-yl)-3-(2,3,4-trifluorophenyl)propan-1-one

C19H16F3NO — CID 159532784

IUPAC1-(8-methylidene-6,7-dihydro-5H-quinolin-5-yl)-3-(2,3,4-trifluorophenyl)propan-1-one
SMILESC=C1CCC(C(=O)CCc2ccc(F)c(F)c2F)c2cccnc21
InChIInChI=1S/C19H16F3NO/c1-11-4-7-13(14-3-2-10-23-19(11)14)16(24)9-6-12-5-8-15(20)18(22)17(12)21/h2-3,5,8,10,13H,1,4,6-7,9H2
InChIKeyMDFBOXDXBKCNNJ-UHFFFAOYSA-N
MW331.34 g/mol
LogP4.59
Rot. Bonds4

About 1-(8-methylidene-6,7-dihydro-5H-quinolin-5-yl)-3-(2,3,4-trifluorophenyl)propan-1-one

1-(8-methylidene-6,7-dihydro-5H-quinolin-5-yl)-3-(2,3,4-trifluorophenyl)propan-1-one (PubChem CID 159532784) has the molecular formula C19H16F3NO and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-(8-methylidene-6,7-dihydro-5H-quinolin-5-yl)-3-(2,3,4-trifluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(8-methylidene-6,7-dihydro-5H-quinolin-5-yl)-3-(2,3,4-trifluorophenyl)propan-1-one
PubChem CID159532784
Molecular FormulaC19H16F3NO
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name1-(8-methylidene-6,7-dihydro-5H-quinolin-5-yl)-3-(2,3,4-trifluorophenyl)propan-1-one
SMILESC=C1CCC(C(=O)CCc2ccc(F)c(F)c2F)c2cccnc21
InChIInChI=1S/C19H16F3NO/c1-11-4-7-13(14-3-2-10-23-19(11)14)16(24)9-6-12-5-8-15(20)18(22)17(12)21/h2-3,5,8,10,13H,1,4,6-7,9H2
InChIKeyMDFBOXDXBKCNNJ-UHFFFAOYSA-N
XLogP4.59
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(8-methylidene-6,7-dihydro-5H-quinolin-5-yl)-3-(2,3,4-trifluorophenyl)propan-1-one?
The IUPAC name of 1-(8-methylidene-6,7-dihydro-5H-quinolin-5-yl)-3-(2,3,4-trifluorophenyl)propan-1-one (CID 159532784) is 1-(8-methylidene-6,7-dihydro-5H-quinolin-5-yl)-3-(2,3,4-trifluorophenyl)propan-1-one.
What is the SMILES notation for 1-(8-methylidene-6,7-dihydro-5H-quinolin-5-yl)-3-(2,3,4-trifluorophenyl)propan-1-one?
The canonical SMILES for 1-(8-methylidene-6,7-dihydro-5H-quinolin-5-yl)-3-(2,3,4-trifluorophenyl)propan-1-one is C=C1CCC(C(=O)CCc2ccc(F)c(F)c2F)c2cccnc21.
What is the InChIKey of 1-(8-methylidene-6,7-dihydro-5H-quinolin-5-yl)-3-(2,3,4-trifluorophenyl)propan-1-one?
The InChIKey is MDFBOXDXBKCNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO/c1-11-4-7-13(14-3-2-10-23-19(11)14)16(24)9-6-12-5-8-15(20)18(22)17(12)21/h2-3,5,8,10,13H,1,4,6-7,9H2.
What are the key properties of 1-(8-methylidene-6,7-dihydro-5H-quinolin-5-yl)-3-(2,3,4-trifluorophenyl)propan-1-one?
1-(8-methylidene-6,7-dihydro-5H-quinolin-5-yl)-3-(2,3,4-trifluorophenyl)propan-1-one has a molecular weight of 331.34 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methylidene-6,7-dihydro-5H-quinolin-5-yl)-3-(2,3,4-trifluorophenyl)propan-1-one is sourced from PubChem (CID 159532784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).