6-methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine

C11H12F3N — CID 162614365

IUPAC6-methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine
SMILESC=C1C=NC(C(F)(F)F)=CC=C1C(C)C
InChIInChI=1S/C11H12F3N/c1-7(2)9-4-5-10(11(12,13)14)15-6-8(9)3/h4-7H,3H2,1-2H3
InChIKeyDSKUBFSPWJPOMA-UHFFFAOYSA-N
MW215.22 g/mol
LogP3.66
Rot. Bonds1

About 6-methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine

6-methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine (PubChem CID 162614365) has the molecular formula C11H12F3N and a molecular weight of 215.22 g/mol. Its IUPAC name is 6-methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine.

Molecular Properties

Compound Name6-methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine
PubChem CID162614365
Molecular FormulaC11H12F3N
Molecular Weight215.22 g/mol
Exact Mass215.09
IUPAC Name6-methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine
SMILESC=C1C=NC(C(F)(F)F)=CC=C1C(C)C
InChIInChI=1S/C11H12F3N/c1-7(2)9-4-5-10(11(12,13)14)15-6-8(9)3/h4-7H,3H2,1-2H3
InChIKeyDSKUBFSPWJPOMA-UHFFFAOYSA-N
XLogP3.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine?
The IUPAC name of 6-methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine (CID 162614365) is 6-methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine.
What is the SMILES notation for 6-methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine?
The canonical SMILES for 6-methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine is C=C1C=NC(C(F)(F)F)=CC=C1C(C)C.
What is the InChIKey of 6-methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine?
The InChIKey is DSKUBFSPWJPOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N/c1-7(2)9-4-5-10(11(12,13)14)15-6-8(9)3/h4-7H,3H2,1-2H3.
What are the key properties of 6-methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine?
6-methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine has a molecular weight of 215.22 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine is sourced from PubChem (CID 162614365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).