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

C11H14F3N3 — CID 90137030

IUPAC3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine
SMILESC=C1C=C(NC(C)C)C(C(F)(F)F)=CN=C1N
InChIInChI=1S/C11H14F3N3/c1-6(2)17-9-4-7(3)10(15)16-5-8(9)11(12,13)14/h4-6,17H,3H2,1-2H3,(H2,15,16)
InChIKeySPWKKAGTUNBHRJ-UHFFFAOYSA-N
MW245.25 g/mol
LogP2.24
Rot. Bonds2

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

3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine (PubChem CID 90137030) has the molecular formula C11H14F3N3 and a molecular weight of 245.25 g/mol. Its IUPAC name is 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine.

Molecular Properties

Compound Name3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine
PubChem CID90137030
Molecular FormulaC11H14F3N3
Molecular Weight245.25 g/mol
Exact Mass245.11
IUPAC Name3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine
SMILESC=C1C=C(NC(C)C)C(C(F)(F)F)=CN=C1N
InChIInChI=1S/C11H14F3N3/c1-6(2)17-9-4-7(3)10(15)16-5-8(9)11(12,13)14/h4-6,17H,3H2,1-2H3,(H2,15,16)
InChIKeySPWKKAGTUNBHRJ-UHFFFAOYSA-N
XLogP2.24
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine?
The IUPAC name of 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine (CID 90137030) is 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine.
What is the SMILES notation for 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine?
The canonical SMILES for 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine is C=C1C=C(NC(C)C)C(C(F)(F)F)=CN=C1N.
What is the InChIKey of 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine?
The InChIKey is SPWKKAGTUNBHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3/c1-6(2)17-9-4-7(3)10(15)16-5-8(9)11(12,13)14/h4-6,17H,3H2,1-2H3,(H2,15,16).
What are the key properties of 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine?
3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine has a molecular weight of 245.25 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine is sourced from PubChem (CID 90137030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).