1-(azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine

C16H23F11N2O — CID 130418423

IUPAC1-(azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine
SMILESCC(OC(C)C(F)(C(F)(F)F)C(N)(F)N1CCCCCC1)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C16H23F11N2O/c1-9(12(18,19)11(17)14(21,22)23)30-10(2)13(20,15(24,25)26)16(27,28)29-7-5-3-4-6-8-29/h9-11H,3-8,28H2,1-2H3
InChIKeyISCDJBQSQVLDRI-UHFFFAOYSA-N
MW468.35 g/mol
LogP5.04
Rot. Bonds7

About 1-(azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine

1-(azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine (PubChem CID 130418423) has the molecular formula C16H23F11N2O and a molecular weight of 468.35 g/mol. Its IUPAC name is 1-(azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine.

Molecular Properties

Compound Name1-(azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine
PubChem CID130418423
Molecular FormulaC16H23F11N2O
Molecular Weight468.35 g/mol
Exact Mass468.16
IUPAC Name1-(azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine
SMILESCC(OC(C)C(F)(C(F)(F)F)C(N)(F)N1CCCCCC1)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C16H23F11N2O/c1-9(12(18,19)11(17)14(21,22)23)30-10(2)13(20,15(24,25)26)16(27,28)29-7-5-3-4-6-8-29/h9-11H,3-8,28H2,1-2H3
InChIKeyISCDJBQSQVLDRI-UHFFFAOYSA-N
XLogP5.04
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine?
The IUPAC name of 1-(azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine (CID 130418423) is 1-(azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine.
What is the SMILES notation for 1-(azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine?
The canonical SMILES for 1-(azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine is CC(OC(C)C(F)(C(F)(F)F)C(N)(F)N1CCCCCC1)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-(azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine?
The InChIKey is ISCDJBQSQVLDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F11N2O/c1-9(12(18,19)11(17)14(21,22)23)30-10(2)13(20,15(24,25)26)16(27,28)29-7-5-3-4-6-8-29/h9-11H,3-8,28H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine?
1-(azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine has a molecular weight of 468.35 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine is sourced from PubChem (CID 130418423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).