1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane

C18H22F15NO — CID 145366182

IUPAC1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane
SMILESCCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CC(C(F)(F)F)CCC(C(F)(F)F)C1
InChIInChI=1S/C18H22F15NO/c1-3-11(35-8(2)14(21,22)12(19)18(31,32)33)15(23,24)13(20)34-6-9(16(25,26)27)4-5-10(7-34)17(28,29)30/h8-13H,3-7H2,1-2H3
InChIKeyDQEYUGURXWBFAC-UHFFFAOYSA-N
MW553.35 g/mol
LogP7.09
Rot. Bonds8

About 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane

1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane (PubChem CID 145366182) has the molecular formula C18H22F15NO and a molecular weight of 553.35 g/mol. Its IUPAC name is 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane.

Molecular Properties

Compound Name1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane
PubChem CID145366182
Molecular FormulaC18H22F15NO
Molecular Weight553.35 g/mol
Exact Mass553.15
IUPAC Name1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane
SMILESCCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CC(C(F)(F)F)CCC(C(F)(F)F)C1
InChIInChI=1S/C18H22F15NO/c1-3-11(35-8(2)14(21,22)12(19)18(31,32)33)15(23,24)13(20)34-6-9(16(25,26)27)4-5-10(7-34)17(28,29)30/h8-13H,3-7H2,1-2H3
InChIKeyDQEYUGURXWBFAC-UHFFFAOYSA-N
XLogP7.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.35
LogP ≤ 57.09
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

4-Ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium
CID 123245386
1-[1,2,3,3,3-Pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]azepane
CID 130418341
1-[1,2,2-Trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-3,5-bis(trifluoromethyl)piperidine
CID 130418393
1-[1,2,2-Trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane
CID 130418396
1-[1,2-Difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-3,5-bis(trifluoromethyl)piperidine
CID 130418398
1-[1,2-Difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane
CID 130418404
1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane
CID 130418409
1-[1,1,1,3,3-Pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane
CID 130418412
1-[(1R)-1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-3,5-bis(trifluoromethyl)piperidine
CID 130418418
1-[1,2-Difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane
CID 130418421
1-(Azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine
CID 130418423
1-[(1S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]azepane
CID 130418450

Frequently Asked Questions

What is the IUPAC name of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane?
The IUPAC name of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane (CID 145366182) is 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane.
What is the SMILES notation for 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane?
The canonical SMILES for 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane is CCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CC(C(F)(F)F)CCC(C(F)(F)F)C1.
What is the InChIKey of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane?
The InChIKey is DQEYUGURXWBFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F15NO/c1-3-11(35-8(2)14(21,22)12(19)18(31,32)33)15(23,24)13(20)34-6-9(16(25,26)27)4-5-10(7-34)17(28,29)30/h8-13H,3-7H2,1-2H3.
What are the key properties of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane?
1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane has a molecular weight of 553.35 g/mol, XLogP of 7.09, 8 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-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane is sourced from PubChem (CID 145366182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).