3-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]sulfanylaniline

C22H19F3N2S — CID 176928135

IUPAC3-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]sulfanylaniline
SMILESFC(F)(F)c1ccc(SNc2cccc(N3CCCc4ccccc43)c2)cc1
InChIInChI=1S/C22H19F3N2S/c23-22(24,25)17-10-12-20(13-11-17)28-26-18-7-3-8-19(15-18)27-14-4-6-16-5-1-2-9-21(16)27/h1-3,5,7-13,15,26H,4,6,14H2
InChIKeyFJMOYUONLSIVKG-UHFFFAOYSA-N
MW400.47 g/mol
LogP6.91
Rot. Bonds4

About 3-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]sulfanylaniline

3-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]sulfanylaniline (PubChem CID 176928135) has the molecular formula C22H19F3N2S and a molecular weight of 400.47 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]sulfanylaniline.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]sulfanylaniline
PubChem CID176928135
Molecular FormulaC22H19F3N2S
Molecular Weight400.47 g/mol
Exact Mass400.12
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]sulfanylaniline
SMILESFC(F)(F)c1ccc(SNc2cccc(N3CCCc4ccccc43)c2)cc1
InChIInChI=1S/C22H19F3N2S/c23-22(24,25)17-10-12-20(13-11-17)28-26-18-7-3-8-19(15-18)27-14-4-6-16-5-1-2-9-21(16)27/h1-3,5,7-13,15,26H,4,6,14H2
InChIKeyFJMOYUONLSIVKG-UHFFFAOYSA-N
XLogP6.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-2H-quinolin-1-yl)-5-[5-(3,4-dihydro-2H-quinolin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-phenylaniline
CID 160691344
ethane;1-phenyl-3,4-dihydro-2H-quinoline
CID 145126037
N-[3-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-phenylbenzenesulfinamide
CID 176928082
1-(3-ethylphenyl)-3,4-dihydro-2H-quinoline
CID 67553271
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112902414
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 8841908
N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 894781
4-(3,4-dihydro-2H-quinolin-1-yl)-N-phenylpyridine-2-carboxamide
CID 109218742
2-[3-(3,4-dihydro-2H-quinolin-1-yl)phenyl]quinazoline
CID 174697832
2-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)aniline;hydrochloride
CID 12519123
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 121054613
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22531414

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]sulfanylaniline?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]sulfanylaniline (CID 176928135) is 3-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]sulfanylaniline.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]sulfanylaniline?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]sulfanylaniline is FC(F)(F)c1ccc(SNc2cccc(N3CCCc4ccccc43)c2)cc1.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]sulfanylaniline?
The InChIKey is FJMOYUONLSIVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2S/c23-22(24,25)17-10-12-20(13-11-17)28-26-18-7-3-8-19(15-18)27-14-4-6-16-5-1-2-9-21(16)27/h1-3,5,7-13,15,26H,4,6,14H2.
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]sulfanylaniline?
3-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]sulfanylaniline has a molecular weight of 400.47 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]sulfanylaniline is sourced from PubChem (CID 176928135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).