5,7-difluoro-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-3,4-dihydro-2H-quinoline

C16H11F5N2O4S — CID 156859285

IUPAC5,7-difluoro-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-3,4-dihydro-2H-quinoline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCCc2c(F)cc(F)cc21
InChIInChI=1S/C16H11F5N2O4S/c17-9-6-12(18)11-2-1-5-22(14(11)7-9)13-4-3-10(8-15(13)23(24)25)28(26,27)16(19,20)21/h3-4,6-8H,1-2,5H2
InChIKeySHVSUGXAASVALE-UHFFFAOYSA-N
MW422.33 g/mol
LogP4.25
Rot. Bonds3

About 5,7-difluoro-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-3,4-dihydro-2H-quinoline

5,7-difluoro-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-3,4-dihydro-2H-quinoline (PubChem CID 156859285) has the molecular formula C16H11F5N2O4S and a molecular weight of 422.33 g/mol. Its IUPAC name is 5,7-difluoro-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name5,7-difluoro-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-3,4-dihydro-2H-quinoline
PubChem CID156859285
Molecular FormulaC16H11F5N2O4S
Molecular Weight422.33 g/mol
Exact Mass422.04
IUPAC Name5,7-difluoro-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-3,4-dihydro-2H-quinoline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCCc2c(F)cc(F)cc21
InChIInChI=1S/C16H11F5N2O4S/c17-9-6-12(18)11-2-1-5-22(14(11)7-9)13-4-3-10(8-15(13)23(24)25)28(26,27)16(19,20)21/h3-4,6-8H,1-2,5H2
InChIKeySHVSUGXAASVALE-UHFFFAOYSA-N
XLogP4.25
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 133381236
(4-chloro-3-nitrophenyl)-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55671768
5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377380
(2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine
CID 36722781
(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 60505995
1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide
CID 60507617
1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-6-fluoro-2,3-dihydroindole
CID 133300024
4-(2-methylpyrrolidin-1-yl)-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine
CID 133396059
2,6-dinitro-4-(trifluoromethylsulfonyl)phenol
CID 15607727
2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene
CID 158309077
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
4-methyl-6-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364448

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 5,7-difluoro-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-3,4-dihydro-2H-quinoline (CID 156859285) is 5,7-difluoro-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 5,7-difluoro-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 5,7-difluoro-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-3,4-dihydro-2H-quinoline is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCCc2c(F)cc(F)cc21.
What is the InChIKey of 5,7-difluoro-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-3,4-dihydro-2H-quinoline?
The InChIKey is SHVSUGXAASVALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2O4S/c17-9-6-12(18)11-2-1-5-22(14(11)7-9)13-4-3-10(8-15(13)23(24)25)28(26,27)16(19,20)21/h3-4,6-8H,1-2,5H2.
What are the key properties of 5,7-difluoro-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-3,4-dihydro-2H-quinoline?
5,7-difluoro-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-3,4-dihydro-2H-quinoline has a molecular weight of 422.33 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 156859285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).