1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine

C26H32F24N2O3 — CID 145366175

IUPAC1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine
SMILESCC(F)(F)F.FC(N1CCCCC1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F.FC(N1CCOC(C(F)(F)F)C1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C12H13F12NO2.C12H16F9NO.C2H3F3/c13-7(12(22,23)24)9(15,16)4-26-5-10(17,18)8(14)25-1-2-27-6(3-25)11(19,20)21;13-8(12(19,20)21)10(15,16)6-23-7-11(17,18)9(14)22-4-2-1-3-5-22;1-2(3,4)5/h6-8H,1-5H2;8-9H,1-7H2;1H3
InChIKeyJBNSUJACZPJMCH-UHFFFAOYSA-N
MW876.50 g/mol
LogP9.26
Rot. Bonds14

About 1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine

1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine (PubChem CID 145366175) has the molecular formula C26H32F24N2O3 and a molecular weight of 876.50 g/mol. Its IUPAC name is 1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine.

Molecular Properties

Compound Name1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine
PubChem CID145366175
Molecular FormulaC26H32F24N2O3
Molecular Weight876.50 g/mol
Exact Mass876.20
IUPAC Name1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine
SMILESCC(F)(F)F.FC(N1CCCCC1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F.FC(N1CCOC(C(F)(F)F)C1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C12H13F12NO2.C12H16F9NO.C2H3F3/c13-7(12(22,23)24)9(15,16)4-26-5-10(17,18)8(14)25-1-2-27-6(3-25)11(19,20)21;13-8(12(19,20)21)10(15,16)6-23-7-11(17,18)9(14)22-4-2-1-3-5-22;1-2(3,4)5/h6-8H,1-5H2;8-9H,1-7H2;1H3
InChIKeyJBNSUJACZPJMCH-UHFFFAOYSA-N
XLogP9.26
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.50
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine?
The IUPAC name of 1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine (CID 145366175) is 1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine.
What is the SMILES notation for 1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine?
The canonical SMILES for 1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine is CC(F)(F)F.FC(N1CCCCC1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F.FC(N1CCOC(C(F)(F)F)C1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine?
The InChIKey is JBNSUJACZPJMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F12NO2.C12H16F9NO.C2H3F3/c13-7(12(22,23)24)9(15,16)4-26-5-10(17,18)8(14)25-1-2-27-6(3-25)11(19,20)21;13-8(12(19,20)21)10(15,16)6-23-7-11(17,18)9(14)22-4-2-1-3-5-22;1-2(3,4)5/h6-8H,1-5H2;8-9H,1-7H2;1H3.
What are the key properties of 1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine?
1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine has a molecular weight of 876.50 g/mol, XLogP of 9.26, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoroethane;1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperidine;4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-2-(trifluoromethyl)morpholine is sourced from PubChem (CID 145366175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).