4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyridine-2-carbonitrile

C17H17F2N3 — CID 145091264

IUPAC4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyridine-2-carbonitrile
SMILESCN1CCCc2cc(C3=CC=NC(C#N)C3)c(C(F)F)cc21
InChIInChI=1S/C17H17F2N3/c1-22-6-2-3-12-8-14(15(17(18)19)9-16(12)22)11-4-5-21-13(7-11)10-20/h4-5,8-9,13,17H,2-3,6-7H2,1H3
InChIKeyNGCHDYUPHIVZBS-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.76
Rot. Bonds2

About 4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyridine-2-carbonitrile

4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyridine-2-carbonitrile (PubChem CID 145091264) has the molecular formula C17H17F2N3 and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyridine-2-carbonitrile
PubChem CID145091264
Molecular FormulaC17H17F2N3
Molecular Weight301.34 g/mol
Exact Mass301.14
IUPAC Name4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyridine-2-carbonitrile
SMILESCN1CCCc2cc(C3=CC=NC(C#N)C3)c(C(F)F)cc21
InChIInChI=1S/C17H17F2N3/c1-22-6-2-3-12-8-14(15(17(18)19)9-16(12)22)11-4-5-21-13(7-11)10-20/h4-5,8-9,13,17H,2-3,6-7H2,1H3
InChIKeyNGCHDYUPHIVZBS-UHFFFAOYSA-N
XLogP3.76
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]methanimine
CID 20823473
1-[6-Ethyl-4,4-dimethyl-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinolin-7-yl]ethanamine
CID 49821707
1-[6-Ethyl-4,4-dimethyl-1-(4,4,4-trifluorobutyl)-2,3-dihydroquinolin-7-yl]ethanamine
CID 49821708
1-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-N,N-dimethylpiperidin-4-amine
CID 58366347
N-ethyl-N-[3-ethyl-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
CID 123501625
2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine
CID 123527708
N-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine
CID 123775925
(E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine
CID 130440416
(E)-N-methyl-N-(methylideneamino)-2-[1-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-1-en-1-amine
CID 130440433
(Z)-2-[7-(difluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-3-methyliminoprop-1-en-1-amine
CID 132181678
(Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine
CID 145408887
2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 145862614

Frequently Asked Questions

What is the IUPAC name of 4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyridine-2-carbonitrile?
The IUPAC name of 4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyridine-2-carbonitrile (CID 145091264) is 4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyridine-2-carbonitrile.
What is the SMILES notation for 4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyridine-2-carbonitrile?
The canonical SMILES for 4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyridine-2-carbonitrile is CN1CCCc2cc(C3=CC=NC(C#N)C3)c(C(F)F)cc21.
What is the InChIKey of 4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyridine-2-carbonitrile?
The InChIKey is NGCHDYUPHIVZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3/c1-22-6-2-3-12-8-14(15(17(18)19)9-16(12)22)11-4-5-21-13(7-11)10-20/h4-5,8-9,13,17H,2-3,6-7H2,1H3.
What are the key properties of 4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyridine-2-carbonitrile?
4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyridine-2-carbonitrile has a molecular weight of 301.34 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyridine-2-carbonitrile is sourced from PubChem (CID 145091264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).