3,7-dimethyl-2-(trifluoromethyl)-4H-azepine

C9H10F3N — CID 134915987

IUPAC3,7-dimethyl-2-(trifluoromethyl)-4H-azepine
SMILESCC1=NC(C(F)(F)F)=C(C)CC=C1
InChIInChI=1S/C9H10F3N/c1-6-4-3-5-7(2)13-8(6)9(10,11)12/h3,5H,4H2,1-2H3
InChIKeyBRRXXDYVDZBBEK-UHFFFAOYSA-N
MW189.18 g/mol
LogP3.24
Rot. Bonds

About 3,7-dimethyl-2-(trifluoromethyl)-4H-azepine

3,7-dimethyl-2-(trifluoromethyl)-4H-azepine (PubChem CID 134915987) has the molecular formula C9H10F3N and a molecular weight of 189.18 g/mol. Its IUPAC name is 3,7-dimethyl-2-(trifluoromethyl)-4H-azepine.

Molecular Properties

Compound Name3,7-dimethyl-2-(trifluoromethyl)-4H-azepine
PubChem CID134915987
Molecular FormulaC9H10F3N
Molecular Weight189.18 g/mol
Exact Mass189.08
IUPAC Name3,7-dimethyl-2-(trifluoromethyl)-4H-azepine
SMILESCC1=NC(C(F)(F)F)=C(C)CC=C1
InChIInChI=1S/C9H10F3N/c1-6-4-3-5-7(2)13-8(6)9(10,11)12/h3,5H,4H2,1-2H3
InChIKeyBRRXXDYVDZBBEK-UHFFFAOYSA-N
XLogP3.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2-(trifluoromethyl)-4H-azepine?
The IUPAC name of 3,7-dimethyl-2-(trifluoromethyl)-4H-azepine (CID 134915987) is 3,7-dimethyl-2-(trifluoromethyl)-4H-azepine.
What is the SMILES notation for 3,7-dimethyl-2-(trifluoromethyl)-4H-azepine?
The canonical SMILES for 3,7-dimethyl-2-(trifluoromethyl)-4H-azepine is CC1=NC(C(F)(F)F)=C(C)CC=C1.
What is the InChIKey of 3,7-dimethyl-2-(trifluoromethyl)-4H-azepine?
The InChIKey is BRRXXDYVDZBBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N/c1-6-4-3-5-7(2)13-8(6)9(10,11)12/h3,5H,4H2,1-2H3.
What are the key properties of 3,7-dimethyl-2-(trifluoromethyl)-4H-azepine?
3,7-dimethyl-2-(trifluoromethyl)-4H-azepine has a molecular weight of 189.18 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2-(trifluoromethyl)-4H-azepine is sourced from PubChem (CID 134915987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).