2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone

C16H19F2N3O3 — CID 71986925

IUPAC2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CN(CC(F)F)C1CC1)N1CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H19F2N3O3/c17-15(18)9-19(12-3-4-12)10-16(22)20-7-1-2-11-8-13(21(23)24)5-6-14(11)20/h5-6,8,12,15H,1-4,7,9-10H2
InChIKeyWUQUELYHAPBASC-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.60
Rot. Bonds6

About 2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 71986925) has the molecular formula C16H19F2N3O3 and a molecular weight of 339.34 g/mol. Its IUPAC name is 2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID71986925
Molecular FormulaC16H19F2N3O3
Molecular Weight339.34 g/mol
Exact Mass339.14
IUPAC Name2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CN(CC(F)F)C1CC1)N1CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H19F2N3O3/c17-15(18)9-19(12-3-4-12)10-16(22)20-7-1-2-11-8-13(21(23)24)5-6-14(11)20/h5-6,8,12,15H,1-4,7,9-10H2
InChIKeyWUQUELYHAPBASC-UHFFFAOYSA-N
XLogP2.60
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 51281635
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 27310246
2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 75402610
2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 95900655
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 27310684
1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 24682263
1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506013
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
2-[cyclopropyl-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]acetic acid
CID 60834511
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 24526528
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 26970761
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate
CID 27315424

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 71986925) is 2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CN(CC(F)F)C1CC1)N1CCCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is WUQUELYHAPBASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O3/c17-15(18)9-19(12-3-4-12)10-16(22)20-7-1-2-11-8-13(21(23)24)5-6-14(11)20/h5-6,8,12,15H,1-4,7,9-10H2.
What are the key properties of 2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 339.34 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 71986925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).