2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile

C15H15F3N2O2 — CID 60530285

IUPAC2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile
SMILESCC(C)(C#N)C(=O)N1CCCc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C15H15F3N2O2/c1-14(2,9-19)13(21)20-7-3-4-10-8-11(5-6-12(10)20)22-15(16,17)18/h5-6,8H,3-4,7H2,1-2H3
InChIKeyBGDOWCUBSLEACL-UHFFFAOYSA-N
MW312.29 g/mol
LogP3.41
Rot. Bonds2

About 2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile

2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile (PubChem CID 60530285) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile
PubChem CID60530285
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile
SMILESCC(C)(C#N)C(=O)N1CCCc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C15H15F3N2O2/c1-14(2,9-19)13(21)20-7-3-4-10-8-11(5-6-12(10)20)22-15(16,17)18/h5-6,8H,3-4,7H2,1-2H3
InChIKeyBGDOWCUBSLEACL-UHFFFAOYSA-N
XLogP3.41
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]pyridine-2-carbonitrile
CID 99837253
1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(trifluoromethoxy)anilino]ethanone
CID 55542143
6-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 170101789
N-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide
CID 55682705
2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
CID 55671661
(2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 55671446
N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide
CID 55671604
(5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 55760844
N-(4-methylphenyl)-2-[2-oxo-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]sulfanylacetamide
CID 55671719
1-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline
CID 129301440
1-propan-2-yl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline
CID 146522036
N'-acetyl-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetohydrazide
CID 37202880

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile?
The IUPAC name of 2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile (CID 60530285) is 2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile is CC(C)(C#N)C(=O)N1CCCc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile?
The InChIKey is BGDOWCUBSLEACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-14(2,9-19)13(21)20-7-3-4-10-8-11(5-6-12(10)20)22-15(16,17)18/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile?
2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile has a molecular weight of 312.29 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile is sourced from PubChem (CID 60530285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).