azepane;2,2,2-trifluoroacetic acid;hydrate

C8H16F3NO3 — CID 157278760

IUPACazepane;2,2,2-trifluoroacetic acid;hydrate
SMILESC1CCCNCC1.O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13N.C2HF3O2.H2O/c1-2-4-6-7-5-3-1;3-2(4,5)1(6)7;/h7H,1-6H2;(H,6,7);1H2
InChIKeyAZKJMHYIYJKIHK-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.96
Rot. Bonds

About azepane;2,2,2-trifluoroacetic acid;hydrate

azepane;2,2,2-trifluoroacetic acid;hydrate (PubChem CID 157278760) has the molecular formula C8H16F3NO3 and a molecular weight of 231.21 g/mol. Its IUPAC name is azepane;2,2,2-trifluoroacetic acid;hydrate.

Molecular Properties

Compound Nameazepane;2,2,2-trifluoroacetic acid;hydrate
PubChem CID157278760
Molecular FormulaC8H16F3NO3
Molecular Weight231.21 g/mol
Exact Mass231.11
IUPAC Nameazepane;2,2,2-trifluoroacetic acid;hydrate
SMILESC1CCCNCC1.O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13N.C2HF3O2.H2O/c1-2-4-6-7-5-3-1;3-2(4,5)1(6)7;/h7H,1-6H2;(H,6,7);1H2
InChIKeyAZKJMHYIYJKIHK-UHFFFAOYSA-N
XLogP0.96
TPSA80.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

pyrrolidine;2,2,2-trifluoroacetic acid
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piperazine;bis(2,2,2-trifluoroacetic acid)
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piperidine;2,2,2-trifluoroacetamide
CID 121482656
oxalic acid;piperidine;hydrate
CID 70586342
bis(sulfanyl)carbamic acid;piperidine
CID 174434998
copper;2,2,2-trifluoroacetic acid;tetrahydrate
CID 175128506
oxophosphanium;2,2,2-trifluoroacetic acid
CID 175810301
1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 22507707
3,3-difluoropiperidine;2,2,2-trifluoroacetic acid
CID 174927195
carboxy hydrogen carbonate;piperidine
CID 22612490
1-cyclobutylpiperazine;bis(2,2,2-trifluoroacetic acid)
CID 87187795
bis(piperidine);hydrate;tetrahydrochloride
CID 67752585

Frequently Asked Questions

What is the IUPAC name of azepane;2,2,2-trifluoroacetic acid;hydrate?
The IUPAC name of azepane;2,2,2-trifluoroacetic acid;hydrate (CID 157278760) is azepane;2,2,2-trifluoroacetic acid;hydrate.
What is the SMILES notation for azepane;2,2,2-trifluoroacetic acid;hydrate?
The canonical SMILES for azepane;2,2,2-trifluoroacetic acid;hydrate is C1CCCNCC1.O.O=C(O)C(F)(F)F.
What is the InChIKey of azepane;2,2,2-trifluoroacetic acid;hydrate?
The InChIKey is AZKJMHYIYJKIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C2HF3O2.H2O/c1-2-4-6-7-5-3-1;3-2(4,5)1(6)7;/h7H,1-6H2;(H,6,7);1H2.
What are the key properties of azepane;2,2,2-trifluoroacetic acid;hydrate?
azepane;2,2,2-trifluoroacetic acid;hydrate has a molecular weight of 231.21 g/mol, XLogP of 0.96, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;2,2,2-trifluoroacetic acid;hydrate is sourced from PubChem (CID 157278760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).