azepan-3-amine;2,2,2-trifluoroacetic acid

C8H15F3N2O2 — CID 159241456

IUPACazepan-3-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H14N2.C2HF3O2/c7-6-3-1-2-4-8-5-6;3-2(4,5)1(6)7/h6,8H,1-5,7H2;(H,6,7)
InChIKeyKUDNPAARAGNMMH-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.72
Rot. Bonds

About azepan-3-amine;2,2,2-trifluoroacetic acid

azepan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 159241456) has the molecular formula C8H15F3N2O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is azepan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameazepan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID159241456
Molecular FormulaC8H15F3N2O2
Molecular Weight228.21 g/mol
Exact Mass228.11
IUPAC Nameazepan-3-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H14N2.C2HF3O2/c7-6-3-1-2-4-8-5-6;3-2(4,5)1(6)7/h6,8H,1-5,7H2;(H,6,7)
InChIKeyKUDNPAARAGNMMH-UHFFFAOYSA-N
XLogP0.72
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azepan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of azepan-3-amine;2,2,2-trifluoroacetic acid (CID 159241456) is azepan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for azepan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for azepan-3-amine;2,2,2-trifluoroacetic acid is NC1CCCCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of azepan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KUDNPAARAGNMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2.C2HF3O2/c7-6-3-1-2-4-8-5-6;3-2(4,5)1(6)7/h6,8H,1-5,7H2;(H,6,7).
What are the key properties of azepan-3-amine;2,2,2-trifluoroacetic acid?
azepan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 228.21 g/mol, XLogP of 0.72, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159241456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).