3-methylidene-6-(trifluoromethyl)azepine-2,5-diamine

C8H8F3N3 — CID 90126467

IUPAC3-methylidene-6-(trifluoromethyl)azepine-2,5-diamine
SMILESC=C1C=C(N)C(C(F)(F)F)=CN=C1N
InChIInChI=1S/C8H8F3N3/c1-4-2-6(12)5(8(9,10)11)3-14-7(4)13/h2-3H,1,12H2,(H2,13,14)
InChIKeySATIIYHKSDBBBC-UHFFFAOYSA-N
MW203.17 g/mol
LogP1.20
Rot. Bonds

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

3-methylidene-6-(trifluoromethyl)azepine-2,5-diamine (PubChem CID 90126467) has the molecular formula C8H8F3N3 and a molecular weight of 203.17 g/mol. Its IUPAC name is 3-methylidene-6-(trifluoromethyl)azepine-2,5-diamine.

Molecular Properties

Compound Name3-methylidene-6-(trifluoromethyl)azepine-2,5-diamine
PubChem CID90126467
Molecular FormulaC8H8F3N3
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name3-methylidene-6-(trifluoromethyl)azepine-2,5-diamine
SMILESC=C1C=C(N)C(C(F)(F)F)=CN=C1N
InChIInChI=1S/C8H8F3N3/c1-4-2-6(12)5(8(9,10)11)3-14-7(4)13/h2-3H,1,12H2,(H2,13,14)
InChIKeySATIIYHKSDBBBC-UHFFFAOYSA-N
XLogP1.20
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-6-(trifluoromethyl)azepine-2,5-diamine?
The IUPAC name of 3-methylidene-6-(trifluoromethyl)azepine-2,5-diamine (CID 90126467) is 3-methylidene-6-(trifluoromethyl)azepine-2,5-diamine.
What is the SMILES notation for 3-methylidene-6-(trifluoromethyl)azepine-2,5-diamine?
The canonical SMILES for 3-methylidene-6-(trifluoromethyl)azepine-2,5-diamine is C=C1C=C(N)C(C(F)(F)F)=CN=C1N.
What is the InChIKey of 3-methylidene-6-(trifluoromethyl)azepine-2,5-diamine?
The InChIKey is SATIIYHKSDBBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3/c1-4-2-6(12)5(8(9,10)11)3-14-7(4)13/h2-3H,1,12H2,(H2,13,14).
What are the key properties of 3-methylidene-6-(trifluoromethyl)azepine-2,5-diamine?
3-methylidene-6-(trifluoromethyl)azepine-2,5-diamine has a molecular weight of 203.17 g/mol, XLogP of 1.20, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-6-(trifluoromethyl)azepine-2,5-diamine is sourced from PubChem (CID 90126467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).