3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine

C9H12F3N3 — CID 162572083

IUPAC3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
SMILESCCC1C=C(N)C(C(F)(F)F)=CN=C1N
InChIInChI=1S/C9H12F3N3/c1-2-5-3-7(13)6(9(10,11)12)4-15-8(5)14/h3-5H,2,13H2,1H3,(H2,14,15)
InChIKeyTUEWILQTOOSGPT-UHFFFAOYSA-N
MW219.21 g/mol
LogP1.67
Rot. Bonds1

About 3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine

3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine (PubChem CID 162572083) has the molecular formula C9H12F3N3 and a molecular weight of 219.21 g/mol. Its IUPAC name is 3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine.

Molecular Properties

Compound Name3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
PubChem CID162572083
Molecular FormulaC9H12F3N3
Molecular Weight219.21 g/mol
Exact Mass219.10
IUPAC Name3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
SMILESCCC1C=C(N)C(C(F)(F)F)=CN=C1N
InChIInChI=1S/C9H12F3N3/c1-2-5-3-7(13)6(9(10,11)12)4-15-8(5)14/h3-5H,2,13H2,1H3,(H2,14,15)
InChIKeyTUEWILQTOOSGPT-UHFFFAOYSA-N
XLogP1.67
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
CID 126755957
3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine
CID 126755985
3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine
CID 126755990
3-ethyl-6-fluoro-3H-azepine-2,5-diamine
CID 126756002
N'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide
CID 126756080
3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
CID 162591668
3,4,6-trimethyl-3H-azepine-2,5-diamine
CID 144980718

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine?
The IUPAC name of 3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine (CID 162572083) is 3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine.
What is the SMILES notation for 3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine?
The canonical SMILES for 3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine is CCC1C=C(N)C(C(F)(F)F)=CN=C1N.
What is the InChIKey of 3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine?
The InChIKey is TUEWILQTOOSGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3/c1-2-5-3-7(13)6(9(10,11)12)4-15-8(5)14/h3-5H,2,13H2,1H3,(H2,14,15).
What are the key properties of 3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine?
3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine has a molecular weight of 219.21 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine is sourced from PubChem (CID 162572083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).