1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine

C14H18F9NO2 — CID 137452160

IUPAC1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine
SMILESFC(C(F)(F)F)C(F)(F)CC1COC(C(F)(F)C(F)N2CCCC2)CO1
InChIInChI=1S/C14H18F9NO2/c15-10(14(21,22)23)12(17,18)5-8-6-26-9(7-25-8)13(19,20)11(16)24-3-1-2-4-24/h8-11H,1-7H2
InChIKeyBKJOMGXFABCJLU-UHFFFAOYSA-N
MW403.29 g/mol
LogP3.72
Rot. Bonds6

About 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine

1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine (PubChem CID 137452160) has the molecular formula C14H18F9NO2 and a molecular weight of 403.29 g/mol. Its IUPAC name is 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine
PubChem CID137452160
Molecular FormulaC14H18F9NO2
Molecular Weight403.29 g/mol
Exact Mass403.12
IUPAC Name1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine
SMILESFC(C(F)(F)F)C(F)(F)CC1COC(C(F)(F)C(F)N2CCCC2)CO1
InChIInChI=1S/C14H18F9NO2/c15-10(14(21,22)23)12(17,18)5-8-6-26-9(7-25-8)13(19,20)11(16)24-3-1-2-4-24/h8-11H,1-7H2
InChIKeyBKJOMGXFABCJLU-UHFFFAOYSA-N
XLogP3.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]-4-(trifluoromethyl)piperazine
CID 137452158
1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]pyrrolidine;hydrofluoride
CID 161145766
1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane
CID 145366235
2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane
CID 58659971
1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]piperidine
CID 130427250
1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]-4-(trifluoromethyl)piperazine
CID 130427264
4-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]-2,6-bis(trifluoromethyl)morpholine
CID 130427257
2-(1,1,2,2-tetrafluoroethyl)oxirane
CID 87603604
1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]propyl]azepane
CID 145366218
4-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxan-2-yl]ethyl]morpholine
CID 145366216
2-(2,2,2-trifluoroethyl)oxirane
CID 2782635
1-(oxiran-2-ylmethyl)pyrrolidine
CID 13313617

Frequently Asked Questions

What is the IUPAC name of 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine?
The IUPAC name of 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine (CID 137452160) is 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine.
What is the SMILES notation for 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine?
The canonical SMILES for 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine is FC(C(F)(F)F)C(F)(F)CC1COC(C(F)(F)C(F)N2CCCC2)CO1.
What is the InChIKey of 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine?
The InChIKey is BKJOMGXFABCJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F9NO2/c15-10(14(21,22)23)12(17,18)5-8-6-26-9(7-25-8)13(19,20)11(16)24-3-1-2-4-24/h8-11H,1-7H2.
What are the key properties of 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine?
1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine has a molecular weight of 403.29 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine is sourced from PubChem (CID 137452160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).