3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine

C12H15F2N — CID 91276980

IUPAC3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESFC(F)CN1CCc2ccccc2CC1
InChIInChI=1S/C12H15F2N/c13-12(14)9-15-7-5-10-3-1-2-4-11(10)6-8-15/h1-4,12H,5-9H2
InChIKeyOCEUSRPGHIZCHZ-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.35
Rot. Bonds2

About 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine

3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 91276980) has the molecular formula C12H15F2N and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID91276980
Molecular FormulaC12H15F2N
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESFC(F)CN1CCc2ccccc2CC1
InChIInChI=1S/C12H15F2N/c13-12(14)9-15-7-5-10-3-1-2-4-11(10)6-8-15/h1-4,12H,5-9H2
InChIKeyOCEUSRPGHIZCHZ-UHFFFAOYSA-N
XLogP2.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine 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

1-Methyl-4-(2'-methylphenyl)-1,2,3,6-tetrahydropyridine
CID 91767
2-(Trifluoromethyl)phenethylamine
CID 69883
2,3,4,5-Tetrahydro-1H-benzo(d)azepine
CID 1400243
1-Methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 762910
1-[4-(Trifluoromethyl)benzyl]azepane
CID 792578
1-Methyl-8-trifluoromethyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 10105208
8-Fluoro-1-methyl-2,3,4,5-tetrahydro-1h-3-benzazepine
CID 10329912
(5S)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 23395431
(5R)-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 24773809
N,N-dimethyl-2-(2-fluorophenyl)ethylamine
CID 22072908
1-(2,4-Difluorobenzyl)azepane
CID 791424
3-(4-Phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 145971584

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine (CID 91276980) is 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine is FC(F)CN1CCc2ccccc2CC1.
What is the InChIKey of 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is OCEUSRPGHIZCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N/c13-12(14)9-15-7-5-10-3-1-2-4-11(10)6-8-15/h1-4,12H,5-9H2.
What are the key properties of 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine?
3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 211.26 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 91276980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).