3,3,3-trifluoro-1-(1-methyl-2H-azet-1-ium-1-yl)-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propan-1-one

C10H9F9NO2+ — CID 22966653

IUPAC3,3,3-trifluoro-1-(1-methyl-2H-azet-1-ium-1-yl)-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propan-1-one
SMILESC[N+]1(C(=O)C(OC(F)(F)CF)(C(F)(F)F)C(F)(F)F)C=CC1
InChIInChI=1S/C10H9F9NO2/c1-20(3-2-4-20)6(21)8(9(14,15)16,10(17,18)19)22-7(12,13)5-11/h2-3H,4-5H2,1H3/q+1
InChIKeyKYBHFPNDBLZVPV-UHFFFAOYSA-N
MW346.17 g/mol
LogP2.93
Rot. Bonds4

About 3,3,3-trifluoro-1-(1-methyl-2H-azet-1-ium-1-yl)-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propan-1-one

3,3,3-trifluoro-1-(1-methyl-2H-azet-1-ium-1-yl)-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propan-1-one (PubChem CID 22966653) has the molecular formula C10H9F9NO2+ and a molecular weight of 346.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(1-methyl-2H-azet-1-ium-1-yl)-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(1-methyl-2H-azet-1-ium-1-yl)-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propan-1-one
PubChem CID22966653
Molecular FormulaC10H9F9NO2+
Molecular Weight346.17 g/mol
Exact Mass346.05
IUPAC Name3,3,3-trifluoro-1-(1-methyl-2H-azet-1-ium-1-yl)-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propan-1-one
SMILESC[N+]1(C(=O)C(OC(F)(F)CF)(C(F)(F)F)C(F)(F)F)C=CC1
InChIInChI=1S/C10H9F9NO2/c1-20(3-2-4-20)6(21)8(9(14,15)16,10(17,18)19)22-7(12,13)5-11/h2-3H,4-5H2,1H3/q+1
InChIKeyKYBHFPNDBLZVPV-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-allyl-perfluoro-2-methyl-3-oxa-hexanamide
CID 134694488
N-methyl-N-allyl-perfluoro-2,5-dimethyl-3,6-dioxa-nonanamide
CID 134694578
3,3,3-trifluoro-N-methyl-N-prop-2-enyl-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propanamide
CID 22966665
2,3,3,3-tetrafluoro-2-(fluoromethoxy)-N-methyl-N-prop-2-enylpropanamide
CID 167353316
N-ethyl-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-prop-2-enylpropanamide
CID 177282150

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(1-methyl-2H-azet-1-ium-1-yl)-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(1-methyl-2H-azet-1-ium-1-yl)-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propan-1-one (CID 22966653) is 3,3,3-trifluoro-1-(1-methyl-2H-azet-1-ium-1-yl)-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(1-methyl-2H-azet-1-ium-1-yl)-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(1-methyl-2H-azet-1-ium-1-yl)-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propan-1-one is C[N+]1(C(=O)C(OC(F)(F)CF)(C(F)(F)F)C(F)(F)F)C=CC1.
What is the InChIKey of 3,3,3-trifluoro-1-(1-methyl-2H-azet-1-ium-1-yl)-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propan-1-one?
The InChIKey is KYBHFPNDBLZVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F9NO2/c1-20(3-2-4-20)6(21)8(9(14,15)16,10(17,18)19)22-7(12,13)5-11/h2-3H,4-5H2,1H3/q+1.
What are the key properties of 3,3,3-trifluoro-1-(1-methyl-2H-azet-1-ium-1-yl)-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propan-1-one?
3,3,3-trifluoro-1-(1-methyl-2H-azet-1-ium-1-yl)-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propan-1-one has a molecular weight of 346.17 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(1-methyl-2H-azet-1-ium-1-yl)-2-(1,1,2-trifluoroethoxy)-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 22966653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).