1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane

C15H22F9NO — CID 130418396

IUPAC1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane
SMILESCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CCCCCC1
InChIInChI=1S/C15H22F9NO/c1-9(13(18,19)11(16)15(22,23)24)26-10(2)14(20,21)12(17)25-7-5-3-4-6-8-25/h9-12H,3-8H2,1-2H3
InChIKeyVTSCLDFXQBRTGU-UHFFFAOYSA-N
MW403.33 g/mol
LogP5.12
Rot. Bonds7

About 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane

1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane (PubChem CID 130418396) has the molecular formula C15H22F9NO and a molecular weight of 403.33 g/mol. Its IUPAC name is 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane.

Molecular Properties

Compound Name1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane
PubChem CID130418396
Molecular FormulaC15H22F9NO
Molecular Weight403.33 g/mol
Exact Mass403.16
IUPAC Name1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane
SMILESCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CCCCCC1
InChIInChI=1S/C15H22F9NO/c1-9(13(18,19)11(16)15(22,23)24)26-10(2)14(20,21)12(17)25-7-5-3-4-6-8-25/h9-12H,3-8H2,1-2H3
InChIKeyVTSCLDFXQBRTGU-UHFFFAOYSA-N
XLogP5.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.33
LogP ≤ 55.12
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-Fluoro-1-methyl-4-propan-2-yloxyazepane
CID 58303735
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-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane
CID 130418354
1-[1,1,1,3,3-Pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane
CID 130418368
1-[1,2,2-Trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperidine
CID 130418390
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-[1,2-Difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane
CID 130418421
1-[(1S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]azepane
CID 130418450
1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N-dipropylbutan-1-amine
CID 145366155

Frequently Asked Questions

What is the IUPAC name of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane?
The IUPAC name of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane (CID 130418396) is 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane.
What is the SMILES notation for 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane?
The canonical SMILES for 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane is CC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CCCCCC1.
What is the InChIKey of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane?
The InChIKey is VTSCLDFXQBRTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F9NO/c1-9(13(18,19)11(16)15(22,23)24)26-10(2)14(20,21)12(17)25-7-5-3-4-6-8-25/h9-12H,3-8H2,1-2H3.
What are the key properties of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane?
1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane has a molecular weight of 403.33 g/mol, XLogP of 5.12, 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-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane is sourced from PubChem (CID 130418396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).