2-ethyl-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]imidazo[4,5-c]quinoline

C22H16F3N3 — CID 69080535

IUPAC2-ethyl-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]imidazo[4,5-c]quinoline
SMILESCCc1nc2cnc3ccccc3c2n1CC#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H16F3N3/c1-2-20-27-19-14-26-18-12-6-4-10-16(18)21(19)28(20)13-7-9-15-8-3-5-11-17(15)22(23,24)25/h3-6,8,10-12,14H,2,13H2,1H3
InChIKeyLJAUDSDTGXSVTI-UHFFFAOYSA-N
MW379.39 g/mol
LogP5.22
Rot. Bonds2

About 2-ethyl-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]imidazo[4,5-c]quinoline

2-ethyl-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]imidazo[4,5-c]quinoline (PubChem CID 69080535) has the molecular formula C22H16F3N3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-ethyl-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]imidazo[4,5-c]quinoline.

Molecular Properties

Compound Name2-ethyl-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]imidazo[4,5-c]quinoline
PubChem CID69080535
Molecular FormulaC22H16F3N3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name2-ethyl-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]imidazo[4,5-c]quinoline
SMILESCCc1nc2cnc3ccccc3c2n1CC#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H16F3N3/c1-2-20-27-19-14-26-18-12-6-4-10-16(18)21(19)28(20)13-7-9-15-8-3-5-11-17(15)22(23,24)25/h3-6,8,10-12,14H,2,13H2,1H3
InChIKeyLJAUDSDTGXSVTI-UHFFFAOYSA-N
XLogP5.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.39
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-[3-(4-methoxyphenyl)prop-2-ynyl]imidazo[4,5-c]quinoline
CID 69084239
1-(2-ethylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
CID 19737315
4-(2-ethylimidazo[4,5-c]quinolin-1-yl)butanal
CID 86626643
2-ethyl-1-methoxyimidazo[4,5-c]quinoline
CID 67506760
[7-(2-ethylimidazo[4,5-c]quinolin-1-yl)-2-methylheptan-2-yl]-hydroxy-dimethylsilane
CID 164835966
1-(2,2,2-trifluoroethyl)imidazo[4,5-c]quinolin-2-amine
CID 103964365
2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)imidazo[4,5-c]quinoline
CID 104763468
N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine
CID 114497826
3-(2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropan-1-ol
CID 164568357
2-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]propan-2-ol
CID 15224404
1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]propan-2-one
CID 15224432
4-(2-butylimidazo[4,5-c]quinolin-1-yl)butan-1-amine
CID 141029789

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]imidazo[4,5-c]quinoline?
The IUPAC name of 2-ethyl-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]imidazo[4,5-c]quinoline (CID 69080535) is 2-ethyl-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]imidazo[4,5-c]quinoline.
What is the SMILES notation for 2-ethyl-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]imidazo[4,5-c]quinoline?
The canonical SMILES for 2-ethyl-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]imidazo[4,5-c]quinoline is CCc1nc2cnc3ccccc3c2n1CC#Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-ethyl-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]imidazo[4,5-c]quinoline?
The InChIKey is LJAUDSDTGXSVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3/c1-2-20-27-19-14-26-18-12-6-4-10-16(18)21(19)28(20)13-7-9-15-8-3-5-11-17(15)22(23,24)25/h3-6,8,10-12,14H,2,13H2,1H3.
What are the key properties of 2-ethyl-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]imidazo[4,5-c]quinoline?
2-ethyl-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]imidazo[4,5-c]quinoline has a molecular weight of 379.39 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]imidazo[4,5-c]quinoline is sourced from PubChem (CID 69080535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).