1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium

C16H10F3NO — CID 102232409

IUPAC1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium
SMILES[O-][n+]1c(-c2ccc(C(F)(F)F)cc2)ccc2ccccc21
InChIInChI=1S/C16H10F3NO/c17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20(15)21/h1-10H
InChIKeyRQKMFMPAQWEWFB-UHFFFAOYSA-N
MW289.26 g/mol
LogP4.16
Rot. Bonds1

About 1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium

1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium (PubChem CID 102232409) has the molecular formula C16H10F3NO and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium.

Molecular Properties

Compound Name1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium
PubChem CID102232409
Molecular FormulaC16H10F3NO
Molecular Weight289.26 g/mol
Exact Mass289.07
IUPAC Name1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium
SMILES[O-][n+]1c(-c2ccc(C(F)(F)F)cc2)ccc2ccccc21
InChIInChI=1S/C16H10F3NO/c17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20(15)21/h1-10H
InChIKeyRQKMFMPAQWEWFB-UHFFFAOYSA-N
XLogP4.16
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene
CID 171056262
2-[4-(trifluoromethyl)phenyl]naphthalene
CID 11448652
1-oxido-8-[4-(trifluoromethyl)phenyl]quinolin-1-ium
CID 134847018
2-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium
CID 175965562
9-[4-(trifluoromethyl)phenyl]acridine
CID 134960902
2,3,6-triphenyl-4,5-bis[4-(trifluoromethyl)phenyl]pyridine
CID 102130644
3-(4-quinolin-3-ylphenyl)-7-[4-(trifluoromethyl)phenyl]quinoline
CID 169293562
3-(4-naphthalen-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]quinoline
CID 169293864
2-naphthalen-2-yl-5-[6-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]pyridine
CID 169293608
1-oxido-2,3-bis[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-1-ium
CID 162539384
1-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 163481730
1,3-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzene
CID 119000485

Frequently Asked Questions

What is the IUPAC name of 1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium?
The IUPAC name of 1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium (CID 102232409) is 1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium.
What is the SMILES notation for 1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium?
The canonical SMILES for 1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium is [O-][n+]1c(-c2ccc(C(F)(F)F)cc2)ccc2ccccc21.
What is the InChIKey of 1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium?
The InChIKey is RQKMFMPAQWEWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO/c17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20(15)21/h1-10H.
What are the key properties of 1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium?
1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium has a molecular weight of 289.26 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium is sourced from PubChem (CID 102232409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).