[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium

C24H31F5NO+ — CID 23502698

IUPAC[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium
SMILESCc1cccc(C)c1C(C[N+](C)(C)CCC(F)(F)F)OCCCc1c(F)cccc1F
InChIInChI=1S/C24H31F5NO/c1-17-8-5-9-18(2)23(17)22(16-30(3,4)14-13-24(27,28)29)31-15-7-10-19-20(25)11-6-12-21(19)26/h5-6,8-9,11-12,22H,7,10,13-16H2,1-4H3/q+1
InChIKeyLGGRFILAULSPJH-UHFFFAOYSA-N
MW444.51 g/mol
LogP6.30
Rot. Bonds10

About [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium

[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium (PubChem CID 23502698) has the molecular formula C24H31F5NO+ and a molecular weight of 444.51 g/mol. Its IUPAC name is [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium.

Molecular Properties

Compound Name[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium
PubChem CID23502698
Molecular FormulaC24H31F5NO+
Molecular Weight444.51 g/mol
Exact Mass444.23
IUPAC Name[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium
SMILESCc1cccc(C)c1C(C[N+](C)(C)CCC(F)(F)F)OCCCc1c(F)cccc1F
InChIInChI=1S/C24H31F5NO/c1-17-8-5-9-18(2)23(17)22(16-30(3,4)14-13-24(27,28)29)31-15-7-10-19-20(25)11-6-12-21(19)26/h5-6,8-9,11-12,22H,7,10,13-16H2,1-4H3/q+1
InChIKeyLGGRFILAULSPJH-UHFFFAOYSA-N
XLogP6.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium?
The IUPAC name of [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium (CID 23502698) is [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium.
What is the SMILES notation for [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium?
The canonical SMILES for [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium is Cc1cccc(C)c1C(C[N+](C)(C)CCC(F)(F)F)OCCCc1c(F)cccc1F.
What is the InChIKey of [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium?
The InChIKey is LGGRFILAULSPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F5NO/c1-17-8-5-9-18(2)23(17)22(16-30(3,4)14-13-24(27,28)29)31-15-7-10-19-20(25)11-6-12-21(19)26/h5-6,8-9,11-12,22H,7,10,13-16H2,1-4H3/q+1.
What are the key properties of [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium?
[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium has a molecular weight of 444.51 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-dimethyl-(3,3,3-trifluoropropyl)azanium is sourced from PubChem (CID 23502698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).