1-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-3,5-bis(trifluoromethyl)piperidine

C15H14F17NO — CID 137474498

IUPAC1-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-3,5-bis(trifluoromethyl)piperidine
SMILESFC(C(F)(F)F)C(F)(F)COC[C@](F)(C(F)N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C15H14F17NO/c16-8(14(27,28)29)11(19,20)5-34-4-10(18,15(30,31)32)9(17)33-2-6(12(21,22)23)1-7(3-33)13(24,25)26/h6-9H,1-5H2/t6?,7?,8?,9?,10-/m0/s1
InChIKeyPEIJVFFOGRVFKF-XZXVQBCNSA-N
MW547.25 g/mol
LogP6.17
Rot. Bonds7

About 1-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-3,5-bis(trifluoromethyl)piperidine

1-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-3,5-bis(trifluoromethyl)piperidine (PubChem CID 137474498) has the molecular formula C15H14F17NO and a molecular weight of 547.25 g/mol. Its IUPAC name is 1-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-3,5-bis(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-3,5-bis(trifluoromethyl)piperidine
PubChem CID137474498
Molecular FormulaC15H14F17NO
Molecular Weight547.25 g/mol
Exact Mass547.08
IUPAC Name1-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-3,5-bis(trifluoromethyl)piperidine
SMILESFC(C(F)(F)F)C(F)(F)COC[C@](F)(C(F)N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C15H14F17NO/c16-8(14(27,28)29)11(19,20)5-34-4-10(18,15(30,31)32)9(17)33-2-6(12(21,22)23)1-7(3-33)13(24,25)26/h6-9H,1-5H2/t6?,7?,8?,9?,10-/m0/s1
InChIKeyPEIJVFFOGRVFKF-XZXVQBCNSA-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

Computed Properties (RDKit)

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

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Related Compounds

1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-4-(trifluoromethyl)piperidine
CID 130418367
3-(2,2,3,4,4,4-hexafluorobutoxy)propane-1,2-diol
CID 112758141
1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine
CID 130418452
2-[[2-(difluoromethyl)-2,3,3,3-tetrafluoropropoxy]methyl]-1,1,1,2,3,3-hexafluoropropane
CID 87137039
(2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane
CID 99769513
(2S)-1,1,1,2,3,3-hexafluoro-4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]butane
CID 98454452
(2R)-1,1,1,2,3,3-hexafluoro-4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]butane
CID 98454448
2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium
CID 57148375
2,2,3,4,4,4-hexafluorobutyl carbonochloridate
CID 112758175
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
4-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]-2,6-bis(trifluoromethyl)morpholine
CID 130427251
4-(1,2,3,3,3-pentafluoro-2-methylpropyl)-2,6-bis(trifluoromethyl)morpholine
CID 130218799

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-3,5-bis(trifluoromethyl)piperidine?
The IUPAC name of 1-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-3,5-bis(trifluoromethyl)piperidine (CID 137474498) is 1-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-3,5-bis(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-3,5-bis(trifluoromethyl)piperidine?
The canonical SMILES for 1-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-3,5-bis(trifluoromethyl)piperidine is FC(C(F)(F)F)C(F)(F)COC[C@](F)(C(F)N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of 1-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-3,5-bis(trifluoromethyl)piperidine?
The InChIKey is PEIJVFFOGRVFKF-XZXVQBCNSA-N. The full InChI is InChI=1S/C15H14F17NO/c16-8(14(27,28)29)11(19,20)5-34-4-10(18,15(30,31)32)9(17)33-2-6(12(21,22)23)1-7(3-33)13(24,25)26/h6-9H,1-5H2/t6?,7?,8?,9?,10-/m0/s1.
What are the key properties of 1-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-3,5-bis(trifluoromethyl)piperidine?
1-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-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-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-3,5-bis(trifluoromethyl)piperidine is sourced from PubChem (CID 137474498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).