4-isothiocyanato-6-(trifluoromethyl)quinoline

C11H5F3N2S — CID 86239188

IUPAC4-isothiocyanato-6-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1ccc2nccc(N=C=S)c2c1
InChIInChI=1S/C11H5F3N2S/c12-11(13,14)7-1-2-9-8(5-7)10(16-6-17)3-4-15-9/h1-5H
InChIKeyJTOAUZRCPKFLTQ-UHFFFAOYSA-N
MW254.24 g/mol
LogP3.99
Rot. Bonds1

About 4-isothiocyanato-6-(trifluoromethyl)quinoline

4-isothiocyanato-6-(trifluoromethyl)quinoline (PubChem CID 86239188) has the molecular formula C11H5F3N2S and a molecular weight of 254.24 g/mol. Its IUPAC name is 4-isothiocyanato-6-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-isothiocyanato-6-(trifluoromethyl)quinoline
PubChem CID86239188
Molecular FormulaC11H5F3N2S
Molecular Weight254.24 g/mol
Exact Mass254.01
IUPAC Name4-isothiocyanato-6-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1ccc2nccc(N=C=S)c2c1
InChIInChI=1S/C11H5F3N2S/c12-11(13,14)7-1-2-9-8(5-7)10(16-6-17)3-4-15-9/h1-5H
InChIKeyJTOAUZRCPKFLTQ-UHFFFAOYSA-N
XLogP3.99
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene
CID 66477174
4-ethyl-6-(trifluoromethyl)quinoline
CID 123745234
4-(4-chlorophenyl)sulfanyl-6-(trifluoromethyl)quinoline
CID 134101762
N-[(2-fluorophenyl)methylideneamino]-6-(trifluoromethyl)quinolin-4-amine
CID 44537131
3-[6-(trifluoromethyl)quinolin-4-yl]oxyaniline
CID 54773336
2-[[6-(trifluoromethyl)quinolin-4-yl]amino]acetamide
CID 141322057
4-propan-2-yl-3-[[6-(trifluoromethyl)quinolin-4-yl]amino]phenol
CID 44532297
2-methyl-5-[[6-(trifluoromethyl)quinolin-4-yl]amino]phenol
CID 44532338
[7-(trifluoromethyl)quinolin-4-yl]hydrazine
CID 15585954
5-ethyl-3-(trifluoromethyl)-1,6-naphthyridine
CID 70642178
3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 46397739
2-methoxy-5-[6-(trifluoromethyl)quinolin-4-yl]phenol
CID 66559034

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanato-6-(trifluoromethyl)quinoline?
The IUPAC name of 4-isothiocyanato-6-(trifluoromethyl)quinoline (CID 86239188) is 4-isothiocyanato-6-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-isothiocyanato-6-(trifluoromethyl)quinoline?
The canonical SMILES for 4-isothiocyanato-6-(trifluoromethyl)quinoline is FC(F)(F)c1ccc2nccc(N=C=S)c2c1.
What is the InChIKey of 4-isothiocyanato-6-(trifluoromethyl)quinoline?
The InChIKey is JTOAUZRCPKFLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N2S/c12-11(13,14)7-1-2-9-8(5-7)10(16-6-17)3-4-15-9/h1-5H.
What are the key properties of 4-isothiocyanato-6-(trifluoromethyl)quinoline?
4-isothiocyanato-6-(trifluoromethyl)quinoline has a molecular weight of 254.24 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-6-(trifluoromethyl)quinoline is sourced from PubChem (CID 86239188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).