2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile

C18H13F3N2O — CID 46202390

IUPAC2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile
SMILESN#CCN1C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C18H13F3N2O/c19-18(20,21)15-5-1-12(2-6-15)13-3-7-16-14(11-13)4-8-17(24)23(16)10-9-22/h1-3,5-7,11H,4,8,10H2
InChIKeyQLHDOTDSJVTGHK-UHFFFAOYSA-N
MW330.31 g/mol
LogP4.18
Rot. Bonds2

About 2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile

2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile (PubChem CID 46202390) has the molecular formula C18H13F3N2O and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile
PubChem CID46202390
Molecular FormulaC18H13F3N2O
Molecular Weight330.31 g/mol
Exact Mass330.10
IUPAC Name2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile
SMILESN#CCN1C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C18H13F3N2O/c19-18(20,21)15-5-1-12(2-6-15)13-3-7-16-14(11-13)4-8-17(24)23(16)10-9-22/h1-3,5-7,11H,4,8,10H2
InChIKeyQLHDOTDSJVTGHK-UHFFFAOYSA-N
XLogP4.18
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile?
The IUPAC name of 2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile (CID 46202390) is 2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile?
The canonical SMILES for 2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile is N#CCN1C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile?
The InChIKey is QLHDOTDSJVTGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O/c19-18(20,21)15-5-1-12(2-6-15)13-3-7-16-14(11-13)4-8-17(24)23(16)10-9-22/h1-3,5-7,11H,4,8,10H2.
What are the key properties of 2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile?
2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile has a molecular weight of 330.31 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile is sourced from PubChem (CID 46202390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).