5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine

C14H20F3N — CID 174203315

IUPAC5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine
SMILESCCC(C)C1=CC(CC)C(C)=NC(C(F)(F)F)=C1
InChIInChI=1S/C14H20F3N/c1-5-9(3)12-7-11(6-2)10(4)18-13(8-12)14(15,16)17/h7-9,11H,5-6H2,1-4H3
InChIKeyHAMUYHWJTSIPPM-UHFFFAOYSA-N
MW259.31 g/mol
LogP4.91
Rot. Bonds3

About 5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine

5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine (PubChem CID 174203315) has the molecular formula C14H20F3N and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine.

Molecular Properties

Compound Name5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine
PubChem CID174203315
Molecular FormulaC14H20F3N
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine
SMILESCCC(C)C1=CC(CC)C(C)=NC(C(F)(F)F)=C1
InChIInChI=1S/C14H20F3N/c1-5-9(3)12-7-11(6-2)10(4)18-13(8-12)14(15,16)17/h7-9,11H,5-6H2,1-4H3
InChIKeyHAMUYHWJTSIPPM-UHFFFAOYSA-N
XLogP4.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole
CID 69174235
(Z)-1,1,1-trifluoro-N,3-bis(prop-1-en-2-yl)hex-3-en-2-imine
CID 89010256
3-methyl-N-[(1E,3Z)-3-methyl-2-(1,1,2-trifluoroethyl)penta-1,3-dienyl]hexan-2-imine
CID 123544900
N-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine
CID 134301380
6-Ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydroquinoline
CID 143910935
2-(difluoromethyl)-7-methyl-7,8-dihydro-3H-1-benzazepine
CID 143911116
2,3,6,7-tetramethyl-4-(trifluoromethyl)-3H-azepine
CID 145063672
7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine
CID 163592512
2-Methyl-6-(trifluoromethyl)-4,4a-dihydroquinoline
CID 164090413
N-[(3E)-4-(1,1-difluoroethyl)-2,6-dimethylhepta-3,5-dien-3-yl]-3-methylpentan-2-imine
CID 166798108
ethane;(4E,6Z)-6-ethyl-3,9-dimethyl-8-methylidene-4-(trifluoromethyl)undeca-4,6-diene;N-[(Z)-prop-1-enyl]pentan-2-imine
CID 172242535
ethane;7-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3H-azepine-3-carbonitrile
CID 172575393

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine?
The IUPAC name of 5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine (CID 174203315) is 5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine.
What is the SMILES notation for 5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine?
The canonical SMILES for 5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine is CCC(C)C1=CC(CC)C(C)=NC(C(F)(F)F)=C1.
What is the InChIKey of 5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine?
The InChIKey is HAMUYHWJTSIPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N/c1-5-9(3)12-7-11(6-2)10(4)18-13(8-12)14(15,16)17/h7-9,11H,5-6H2,1-4H3.
What are the key properties of 5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine?
5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine has a molecular weight of 259.31 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3-ethyl-2-methyl-7-(trifluoromethyl)-3H-azepine is sourced from PubChem (CID 174203315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).