1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-3,5-bis(trifluoromethyl)piperidine

C15H14F17NO — CID 130418357

IUPAC1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-3,5-bis(trifluoromethyl)piperidine
SMILESFC(C(F)(F)F)C(F)(F)COCC(F)(F)C(N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C15H14F17NO/c16-8(14(27,28)29)10(17,18)4-34-5-11(19,20)9(15(30,31)32)33-2-6(12(21,22)23)1-7(3-33)13(24,25)26/h6-9H,1-5H2
InChIKeyBKBMABJNTNIUHI-UHFFFAOYSA-N
MW547.25 g/mol
LogP6.17
Rot. Bonds7

About 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-3,5-bis(trifluoromethyl)piperidine

1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-3,5-bis(trifluoromethyl)piperidine (PubChem CID 130418357) has the molecular formula C15H14F17NO and a molecular weight of 547.25 g/mol. Its IUPAC name is 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-3,5-bis(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-3,5-bis(trifluoromethyl)piperidine
PubChem CID130418357
Molecular FormulaC15H14F17NO
Molecular Weight547.25 g/mol
Exact Mass547.08
IUPAC Name1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-3,5-bis(trifluoromethyl)piperidine
SMILESFC(C(F)(F)F)C(F)(F)COCC(F)(F)C(N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C15H14F17NO/c16-8(14(27,28)29)10(17,18)4-34-5-11(19,20)9(15(30,31)32)33-2-6(12(21,22)23)1-7(3-33)13(24,25)26/h6-9H,1-5H2
InChIKeyBKBMABJNTNIUHI-UHFFFAOYSA-N
XLogP6.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.25
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-3,5-bis(trifluoromethyl)piperidine?
The IUPAC name of 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-3,5-bis(trifluoromethyl)piperidine (CID 130418357) is 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-3,5-bis(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-3,5-bis(trifluoromethyl)piperidine?
The canonical SMILES for 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-3,5-bis(trifluoromethyl)piperidine is FC(C(F)(F)F)C(F)(F)COCC(F)(F)C(N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-3,5-bis(trifluoromethyl)piperidine?
The InChIKey is BKBMABJNTNIUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F17NO/c16-8(14(27,28)29)10(17,18)4-34-5-11(19,20)9(15(30,31)32)33-2-6(12(21,22)23)1-7(3-33)13(24,25)26/h6-9H,1-5H2.
What are the key properties of 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-3,5-bis(trifluoromethyl)piperidine?
1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-3,5-bis(trifluoromethyl)piperidine has a molecular weight of 547.25 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-3,5-bis(trifluoromethyl)piperidine is sourced from PubChem (CID 130418357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).