4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline

C17H10F6N2O — CID 11068706

IUPAC4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline
SMILES[O-][n+]1ccccc1Cc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H10F6N2O/c18-16(19,20)13-6-3-5-12-10(8-11-4-1-2-7-25(11)26)9-14(17(21,22)23)24-15(12)13/h1-7,9H,8H2
InChIKeyIWTFZQWLOJYLRU-UHFFFAOYSA-N
MW372.27 g/mol
LogP4.50
Rot. Bonds2

About 4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline

4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline (PubChem CID 11068706) has the molecular formula C17H10F6N2O and a molecular weight of 372.27 g/mol. Its IUPAC name is 4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline
PubChem CID11068706
Molecular FormulaC17H10F6N2O
Molecular Weight372.27 g/mol
Exact Mass372.07
IUPAC Name4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline
SMILES[O-][n+]1ccccc1Cc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H10F6N2O/c18-16(19,20)13-6-3-5-12-10(8-11-4-1-2-7-25(11)26)9-14(17(21,22)23)24-15(12)13/h1-7,9H,8H2
InChIKeyIWTFZQWLOJYLRU-UHFFFAOYSA-N
XLogP4.50
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-Methylquinoline
CID 7059
4-Methylquinoline
CID 10285
8-Methylquinoline
CID 11910
1,7-Phenanthroline
CID 67473
3-Methylquinoline
CID 11926
4,7-Phenanthroline
CID 67472
6-Isopropylquinoline
CID 67285
4-(4-Dimethylaminostyryl)quinoline
CID 668053
Quinoline 1-oxide
CID 15366
Phenanthridine
CID 9189
Quinolinium, 1-(phenylmethyl)-, chloride (1:1)
CID 85025
(Isobutyl)quinoline
CID 74005

Frequently Asked Questions

What is the IUPAC name of 4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline?
The IUPAC name of 4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline (CID 11068706) is 4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline?
The canonical SMILES for 4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline is [O-][n+]1ccccc1Cc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline?
The InChIKey is IWTFZQWLOJYLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2O/c18-16(19,20)13-6-3-5-12-10(8-11-4-1-2-7-25(11)26)9-14(17(21,22)23)24-15(12)13/h1-7,9H,8H2.
What are the key properties of 4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline?
4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline has a molecular weight of 372.27 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline is sourced from PubChem (CID 11068706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).