5,7-dimethyl-2-(trifluoromethyl)-4H-azepine

C9H10F3N — CID 14610094

IUPAC5,7-dimethyl-2-(trifluoromethyl)-4H-azepine
SMILESCC1=CC(C)=NC(C(F)(F)F)=CC1
InChIInChI=1S/C9H10F3N/c1-6-3-4-8(9(10,11)12)13-7(2)5-6/h4-5H,3H2,1-2H3
InChIKeyMAXWDMSUOJQCFR-UHFFFAOYSA-N
MW189.18 g/mol
LogP3.24
Rot. Bonds

About 5,7-dimethyl-2-(trifluoromethyl)-4H-azepine

5,7-dimethyl-2-(trifluoromethyl)-4H-azepine (PubChem CID 14610094) has the molecular formula C9H10F3N and a molecular weight of 189.18 g/mol. Its IUPAC name is 5,7-dimethyl-2-(trifluoromethyl)-4H-azepine.

Molecular Properties

Compound Name5,7-dimethyl-2-(trifluoromethyl)-4H-azepine
PubChem CID14610094
Molecular FormulaC9H10F3N
Molecular Weight189.18 g/mol
Exact Mass189.08
IUPAC Name5,7-dimethyl-2-(trifluoromethyl)-4H-azepine
SMILESCC1=CC(C)=NC(C(F)(F)F)=CC1
InChIInChI=1S/C9H10F3N/c1-6-3-4-8(9(10,11)12)13-7(2)5-6/h4-5H,3H2,1-2H3
InChIKeyMAXWDMSUOJQCFR-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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Related Compounds

3,7-dimethyl-2-(trifluoromethyl)-4H-azepine
CID 134915987
(Z)-1,1,1-trifluoro-N,3-bis(prop-1-en-2-yl)hex-3-en-2-imine
CID 89010256
(E)-3-fluoro-N-prop-1-en-2-ylpent-3-en-2-imine
CID 117805296
1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine
CID 123152051
(Z)-5-methyl-N-(1,1,1-trifluoro-2-methylpent-2-en-3-yl)hex-3-en-2-imine
CID 123203347
N,2-dimethyl-6-(trifluoromethyl)cyclohepta-2,6-dien-1-imine
CID 123513819
(E)-N-methyl-4-(trifluoromethyl)hex-3-en-2-imine
CID 123923109
6-methyl-2-methylidene-4-(trifluoromethyl)-3H-pyridine
CID 123927403
(Z)-N-(3,3,3-trifluoroprop-1-en-2-yl)pent-3-en-2-imine
CID 131996217
(Z)-N-[(E)-1,1,1-trifluoropent-2-en-2-yl]pent-3-en-2-imine
CID 134219972
(Z)-N-[(Z)-but-2-en-2-yl]-1,1,1-trifluoropent-3-en-2-imine
CID 135140839
(E)-N-[(3E,5E)-7,7,7-trifluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]pent-3-en-2-imine
CID 139518460

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-(trifluoromethyl)-4H-azepine?
The IUPAC name of 5,7-dimethyl-2-(trifluoromethyl)-4H-azepine (CID 14610094) is 5,7-dimethyl-2-(trifluoromethyl)-4H-azepine.
What is the SMILES notation for 5,7-dimethyl-2-(trifluoromethyl)-4H-azepine?
The canonical SMILES for 5,7-dimethyl-2-(trifluoromethyl)-4H-azepine is CC1=CC(C)=NC(C(F)(F)F)=CC1.
What is the InChIKey of 5,7-dimethyl-2-(trifluoromethyl)-4H-azepine?
The InChIKey is MAXWDMSUOJQCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N/c1-6-3-4-8(9(10,11)12)13-7(2)5-6/h4-5H,3H2,1-2H3.
What are the key properties of 5,7-dimethyl-2-(trifluoromethyl)-4H-azepine?
5,7-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 5,7-dimethyl-2-(trifluoromethyl)-4H-azepine is sourced from PubChem (CID 14610094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).