6-fluoro-4-[2-[1-(4-methoxyphenyl)triazol-4-yl]ethoxy]-2-(trifluoromethyl)quinoline

C21H16F4N4O2 — CID 168655185

IUPAC6-fluoro-4-[2-[1-(4-methoxyphenyl)triazol-4-yl]ethoxy]-2-(trifluoromethyl)quinoline
SMILESCOc1ccc(-n2cc(CCOc3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)cc1
InChIInChI=1S/C21H16F4N4O2/c1-30-16-5-3-15(4-6-16)29-12-14(27-28-29)8-9-31-19-11-20(21(23,24)25)26-18-7-2-13(22)10-17(18)19/h2-7,10-12H,8-9H2,1H3
InChIKeyLMIISVCEYGBGDA-UHFFFAOYSA-N
MW432.38 g/mol
LogP4.60
Rot. Bonds6

About 6-fluoro-4-[2-[1-(4-methoxyphenyl)triazol-4-yl]ethoxy]-2-(trifluoromethyl)quinoline

6-fluoro-4-[2-[1-(4-methoxyphenyl)triazol-4-yl]ethoxy]-2-(trifluoromethyl)quinoline (PubChem CID 168655185) has the molecular formula C21H16F4N4O2 and a molecular weight of 432.38 g/mol. Its IUPAC name is 6-fluoro-4-[2-[1-(4-methoxyphenyl)triazol-4-yl]ethoxy]-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name6-fluoro-4-[2-[1-(4-methoxyphenyl)triazol-4-yl]ethoxy]-2-(trifluoromethyl)quinoline
PubChem CID168655185
Molecular FormulaC21H16F4N4O2
Molecular Weight432.38 g/mol
Exact Mass432.12
IUPAC Name6-fluoro-4-[2-[1-(4-methoxyphenyl)triazol-4-yl]ethoxy]-2-(trifluoromethyl)quinoline
SMILESCOc1ccc(-n2cc(CCOc3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)cc1
InChIInChI=1S/C21H16F4N4O2/c1-30-16-5-3-15(4-6-16)29-12-14(27-28-29)8-9-31-19-11-20(21(23,24)25)26-18-7-2-13(22)10-17(18)19/h2-7,10-12H,8-9H2,1H3
InChIKeyLMIISVCEYGBGDA-UHFFFAOYSA-N
XLogP4.60
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1r)-1-[1-(4-Chlorophenyl)-1,2,3-Triazol-4-Yl]ethoxy]-1-Oxidanyl-Quinoline
CID 44220271
4-{4-[6-(2-Methoxyethoxy)quinolin-2-Yl]-1h-1,2,3-Triazol-1-Yl}phenol
CID 90684377
3-(2-Quinolin-4-yl-2H-pyrazol-3-yl)-1-[4-(2,2,2-trifluoro-ethoxy)-phenyl]-1H-pyridazin-4-one
CID 46209520
4-(6-(2-fluoroethoxy)quinoxalin-2-yl)-N,N-dimethylaniline
CID 71764366
4-[6-(2-(18F)fluoroethoxy)quinoxalin-2-yl]-N,N-dimethyl(18F)aniline
CID 71816462
4-[[1-(4-Chlorophenyl)triazol-4-yl]methoxy]quinoline
CID 44222802
4-(4-Phenoxybutoxy)quinoline
CID 42631043
4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N,N-dimethylaniline
CID 16736235
4-[1-[4-(3-fluoropropoxy)phenyl]triazol-4-yl]-N,N-dimethylaniline
CID 16736237
4-[1-[4-(2-fluoroethoxy)phenyl]triazol-4-yl]-N,N-dimethylaniline
CID 16736456
4-[1-[1-(4-Chlorophenyl)triazol-4-yl]ethoxy]quinoline
CID 44220071
4-[1-[1-(4-Chlorophenyl)triazol-4-yl]ethoxy]-1-oxido-quinolin-1-ium
CID 44220268

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[2-[1-(4-methoxyphenyl)triazol-4-yl]ethoxy]-2-(trifluoromethyl)quinoline?
The IUPAC name of 6-fluoro-4-[2-[1-(4-methoxyphenyl)triazol-4-yl]ethoxy]-2-(trifluoromethyl)quinoline (CID 168655185) is 6-fluoro-4-[2-[1-(4-methoxyphenyl)triazol-4-yl]ethoxy]-2-(trifluoromethyl)quinoline.
What is the SMILES notation for 6-fluoro-4-[2-[1-(4-methoxyphenyl)triazol-4-yl]ethoxy]-2-(trifluoromethyl)quinoline?
The canonical SMILES for 6-fluoro-4-[2-[1-(4-methoxyphenyl)triazol-4-yl]ethoxy]-2-(trifluoromethyl)quinoline is COc1ccc(-n2cc(CCOc3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)cc1.
What is the InChIKey of 6-fluoro-4-[2-[1-(4-methoxyphenyl)triazol-4-yl]ethoxy]-2-(trifluoromethyl)quinoline?
The InChIKey is LMIISVCEYGBGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O2/c1-30-16-5-3-15(4-6-16)29-12-14(27-28-29)8-9-31-19-11-20(21(23,24)25)26-18-7-2-13(22)10-17(18)19/h2-7,10-12H,8-9H2,1H3.
What are the key properties of 6-fluoro-4-[2-[1-(4-methoxyphenyl)triazol-4-yl]ethoxy]-2-(trifluoromethyl)quinoline?
6-fluoro-4-[2-[1-(4-methoxyphenyl)triazol-4-yl]ethoxy]-2-(trifluoromethyl)quinoline has a molecular weight of 432.38 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[2-[1-(4-methoxyphenyl)triazol-4-yl]ethoxy]-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 168655185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).