1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3,5-bis(trifluoromethyl)piperidine

C14H14F15NO — CID 130418342

IUPAC1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3,5-bis(trifluoromethyl)piperidine
SMILESFC(N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C14H14F15NO/c15-8(14(27,28)29)10(17,18)4-31-5-11(19,20)9(16)30-2-6(12(21,22)23)1-7(3-30)13(24,25)26/h6-9H,1-5H2
InChIKeyQTSMYYRCDWRWQK-UHFFFAOYSA-N
MW497.24 g/mol
LogP5.53
Rot. Bonds7

About 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3,5-bis(trifluoromethyl)piperidine

1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3,5-bis(trifluoromethyl)piperidine (PubChem CID 130418342) has the molecular formula C14H14F15NO and a molecular weight of 497.24 g/mol. Its IUPAC name is 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3,5-bis(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3,5-bis(trifluoromethyl)piperidine
PubChem CID130418342
Molecular FormulaC14H14F15NO
Molecular Weight497.24 g/mol
Exact Mass497.08
IUPAC Name1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3,5-bis(trifluoromethyl)piperidine
SMILESFC(N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C14H14F15NO/c15-8(14(27,28)29)10(17,18)4-31-5-11(19,20)9(16)30-2-6(12(21,22)23)1-7(3-30)13(24,25)26/h6-9H,1-5H2
InChIKeyQTSMYYRCDWRWQK-UHFFFAOYSA-N
XLogP5.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.24
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3,5-bis(trifluoromethyl)piperidine?
The IUPAC name of 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3,5-bis(trifluoromethyl)piperidine (CID 130418342) is 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3,5-bis(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3,5-bis(trifluoromethyl)piperidine?
The canonical SMILES for 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3,5-bis(trifluoromethyl)piperidine is FC(N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3,5-bis(trifluoromethyl)piperidine?
The InChIKey is QTSMYYRCDWRWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F15NO/c15-8(14(27,28)29)10(17,18)4-31-5-11(19,20)9(16)30-2-6(12(21,22)23)1-7(3-30)13(24,25)26/h6-9H,1-5H2.
What are the key properties of 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3,5-bis(trifluoromethyl)piperidine?
1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3,5-bis(trifluoromethyl)piperidine has a molecular weight of 497.24 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3,5-bis(trifluoromethyl)piperidine is sourced from PubChem (CID 130418342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).