4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline

C18H17F3N2O2 — CID 67291102

IUPAC4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
SMILESCC1(C)CC(c2ccccc2[N+](=O)[O-])Nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H17F3N2O2/c1-17(2)10-15(12-5-3-4-6-16(12)23(24)25)22-14-8-7-11(9-13(14)17)18(19,20)21/h3-9,15,22H,10H2,1-2H3
InChIKeyBURFLUKQAPGHQW-UHFFFAOYSA-N
MW350.34 g/mol
LogP5.45
Rot. Bonds2

About 4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline

4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline (PubChem CID 67291102) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is 4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline.

Molecular Properties

Compound Name4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
PubChem CID67291102
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Name4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
SMILESCC1(C)CC(c2ccccc2[N+](=O)[O-])Nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H17F3N2O2/c1-17(2)10-15(12-5-3-4-6-16(12)23(24)25)22-14-8-7-11(9-13(14)17)18(19,20)21/h3-9,15,22H,10H2,1-2H3
InChIKeyBURFLUKQAPGHQW-UHFFFAOYSA-N
XLogP5.45
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.34
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
CID 158602214
2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
CID 149375812
4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 154828530
4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
CID 105486439
6-(2-nitrophenyl)-1,3-diazinane-2,4-dione
CID 3883733
2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
CID 66587554
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
CID 81414944
3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 106695226
tert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane
CID 102029992
3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126088996
(2R)-2-(2-nitrophenyl)piperidine;hydrochloride
CID 171195300
N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 113485572

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline?
The IUPAC name of 4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline (CID 67291102) is 4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline.
What is the SMILES notation for 4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline?
The canonical SMILES for 4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline is CC1(C)CC(c2ccccc2[N+](=O)[O-])Nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline?
The InChIKey is BURFLUKQAPGHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c1-17(2)10-15(12-5-3-4-6-16(12)23(24)25)22-14-8-7-11(9-13(14)17)18(19,20)21/h3-9,15,22H,10H2,1-2H3.
What are the key properties of 4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline?
4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline has a molecular weight of 350.34 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline is sourced from PubChem (CID 67291102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).