2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine

C9H12F3N — CID 163622753

IUPAC2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine
SMILESCCC1=NC=CCCC1C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-2-8-7(9(10,11)12)5-3-4-6-13-8/h4,6-7H,2-3,5H2,1H3
InChIKeyHPNFOPXBIJRJCR-UHFFFAOYSA-N
MW191.20 g/mol
LogP3.32
Rot. Bonds1

About 2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine

2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine (PubChem CID 163622753) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is 2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine
PubChem CID163622753
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine
SMILESCCC1=NC=CCCC1C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-2-8-7(9(10,11)12)5-3-4-6-13-8/h4,6-7H,2-3,5H2,1H3
InChIKeyHPNFOPXBIJRJCR-UHFFFAOYSA-N
XLogP3.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3,3-dimethyl-2-(trifluoromethyl)butyl]-3H-pyrrole
CID 59159512
N-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine
CID 121405211
4-Tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine
CID 134216099
2-(2-Fluoro-2-methylpropyl)-3-methyl-3,4-dihydropyridine
CID 141419498
2,4-Dimethyl-5-(trifluoromethyl)-3,4-dihydropyridine
CID 148775053
3-Fluoro-4-methyl-2-propan-2-yl-3,4-dihydropyridine
CID 154991486
1,1,1-trifluoro-3-methyl-N-[(Z)-3-methylidenepent-1-enyl]pentan-2-imine
CID 174202549
2-Methyl-4-(trifluoromethyl)-3,4-dihydropyridine
CID 152829510
4-Ethenyl-2-(trifluoromethyl)-3,4-dihydropyridine
CID 162611849
3-methyl-N-[(Z)-4,4,5-trifluoro-3-methylidenepent-1-enyl]pentan-2-imine
CID 170710133
2-Cyclobutyl-3,3-difluoroazepine
CID 175212820
2-methyl-3-propyl-3H-pyrrole
CID 20806847

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine?
The IUPAC name of 2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine (CID 163622753) is 2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine.
What is the SMILES notation for 2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine?
The canonical SMILES for 2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine is CCC1=NC=CCCC1C(F)(F)F.
What is the InChIKey of 2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine?
The InChIKey is HPNFOPXBIJRJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N/c1-2-8-7(9(10,11)12)5-3-4-6-13-8/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine?
2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine has a molecular weight of 191.20 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(trifluoromethyl)-4,5-dihydro-3H-azepine is sourced from PubChem (CID 163622753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).