[3-(difluoromethyl)quinolin-4-yl]-trimethylazanium

C13H15F2N2+ — CID 123874928

IUPAC[3-(difluoromethyl)quinolin-4-yl]-trimethylazanium
SMILESC[N+](C)(C)c1c(C(F)F)cnc2ccccc12
InChIInChI=1S/C13H15F2N2/c1-17(2,3)12-9-6-4-5-7-11(9)16-8-10(12)13(14)15/h4-8,13H,1-3H3/q+1
InChIKeyWXOXFMFAOFEZNU-UHFFFAOYSA-N
MW237.27 g/mol
LogP3.37
Rot. Bonds2

About [3-(difluoromethyl)quinolin-4-yl]-trimethylazanium

[3-(difluoromethyl)quinolin-4-yl]-trimethylazanium (PubChem CID 123874928) has the molecular formula C13H15F2N2+ and a molecular weight of 237.27 g/mol. Its IUPAC name is [3-(difluoromethyl)quinolin-4-yl]-trimethylazanium.

Molecular Properties

Compound Name[3-(difluoromethyl)quinolin-4-yl]-trimethylazanium
PubChem CID123874928
Molecular FormulaC13H15F2N2+
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name[3-(difluoromethyl)quinolin-4-yl]-trimethylazanium
SMILESC[N+](C)(C)c1c(C(F)F)cnc2ccccc12
InChIInChI=1S/C13H15F2N2/c1-17(2,3)12-9-6-4-5-7-11(9)16-8-10(12)13(14)15/h4-8,13H,1-3H3/q+1
InChIKeyWXOXFMFAOFEZNU-UHFFFAOYSA-N
XLogP3.37
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethyl)quinolin-3-amine
CID 178080175
4-bromo-3-propan-2-ylquinoline
CID 155647294
4-dimethylphosphoryl-3-propan-2-ylquinoline
CID 171586505
4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline
CID 101180966
2,4-bis(difluoromethyl)quinoline
CID 68583804
4-N-(2,2-difluoroethyl)quinoline-3,4-diamine
CID 103963516
phenanthridine
CID 9189
3-(4-bromoquinolin-3-yl)-4-propan-2-yl-1,2-oxazole
CID 173012807
4-methyl-3-(4-methylphenyl)quinoline
CID 59375945
3-bromo-4-fluoroquinoline
CID 130056268
4-chloro-3-fluoroquinoline
CID 22284824
2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 12589043

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)quinolin-4-yl]-trimethylazanium?
The IUPAC name of [3-(difluoromethyl)quinolin-4-yl]-trimethylazanium (CID 123874928) is [3-(difluoromethyl)quinolin-4-yl]-trimethylazanium.
What is the SMILES notation for [3-(difluoromethyl)quinolin-4-yl]-trimethylazanium?
The canonical SMILES for [3-(difluoromethyl)quinolin-4-yl]-trimethylazanium is C[N+](C)(C)c1c(C(F)F)cnc2ccccc12.
What is the InChIKey of [3-(difluoromethyl)quinolin-4-yl]-trimethylazanium?
The InChIKey is WXOXFMFAOFEZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N2/c1-17(2,3)12-9-6-4-5-7-11(9)16-8-10(12)13(14)15/h4-8,13H,1-3H3/q+1.
What are the key properties of [3-(difluoromethyl)quinolin-4-yl]-trimethylazanium?
[3-(difluoromethyl)quinolin-4-yl]-trimethylazanium has a molecular weight of 237.27 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)quinolin-4-yl]-trimethylazanium is sourced from PubChem (CID 123874928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).