2,3-dimethyl-6-(trifluoromethyl)-2H-azepine

C9H10F3N — CID 171493518

IUPAC2,3-dimethyl-6-(trifluoromethyl)-2H-azepine
SMILESCC1=CC=C(C(F)(F)F)C=NC1C
InChIInChI=1S/C9H10F3N/c1-6-3-4-8(9(10,11)12)5-13-7(6)2/h3-5,7H,1-2H3
InChIKeyOMAFEDQDRDATIT-UHFFFAOYSA-N
MW189.18 g/mol
LogP2.89
Rot. Bonds

About 2,3-dimethyl-6-(trifluoromethyl)-2H-azepine

2,3-dimethyl-6-(trifluoromethyl)-2H-azepine (PubChem CID 171493518) has the molecular formula C9H10F3N and a molecular weight of 189.18 g/mol. Its IUPAC name is 2,3-dimethyl-6-(trifluoromethyl)-2H-azepine.

Molecular Properties

Compound Name2,3-dimethyl-6-(trifluoromethyl)-2H-azepine
PubChem CID171493518
Molecular FormulaC9H10F3N
Molecular Weight189.18 g/mol
Exact Mass189.08
IUPAC Name2,3-dimethyl-6-(trifluoromethyl)-2H-azepine
SMILESCC1=CC=C(C(F)(F)F)C=NC1C
InChIInChI=1S/C9H10F3N/c1-6-3-4-8(9(10,11)12)5-13-7(6)2/h3-5,7H,1-2H3
InChIKeyOMAFEDQDRDATIT-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7,7,7-trifluoro-N,3,6-trimethyl-4-methylidenehepta-2,5-dien-1-imine
CID 90705914
N-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine
CID 123348293
N,4-dimethyl-2-(trifluoromethyl)penta-2,4-dien-1-imine
CID 123408100
2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine
CID 129171334
7-methyl-5-(trifluoromethyl)-2H-azepine
CID 131996184
(E)-N-ethyl-4,4,4-trifluoro-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine
CID 134466405
(E)-4,4-difluoro-N,3-dimethyl-2-prop-1-en-2-ylpent-2-en-1-imine
CID 134466495
(E)-4,4,4-trifluoro-N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine
CID 134466502
(6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine
CID 137467897
N-methyl-1-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanimine
CID 142233493
5-Ethyl-2-(trifluoromethyl)-2,3-dihydropyridine
CID 143207610
9-methyl-3-(trifluoromethyl)-6H-pyrido[2,3-c]azepine
CID 144677748

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-(trifluoromethyl)-2H-azepine?
The IUPAC name of 2,3-dimethyl-6-(trifluoromethyl)-2H-azepine (CID 171493518) is 2,3-dimethyl-6-(trifluoromethyl)-2H-azepine.
What is the SMILES notation for 2,3-dimethyl-6-(trifluoromethyl)-2H-azepine?
The canonical SMILES for 2,3-dimethyl-6-(trifluoromethyl)-2H-azepine is CC1=CC=C(C(F)(F)F)C=NC1C.
What is the InChIKey of 2,3-dimethyl-6-(trifluoromethyl)-2H-azepine?
The InChIKey is OMAFEDQDRDATIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N/c1-6-3-4-8(9(10,11)12)5-13-7(6)2/h3-5,7H,1-2H3.
What are the key properties of 2,3-dimethyl-6-(trifluoromethyl)-2H-azepine?
2,3-dimethyl-6-(trifluoromethyl)-2H-azepine has a molecular weight of 189.18 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-(trifluoromethyl)-2H-azepine is sourced from PubChem (CID 171493518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).