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

C12H14F3N — CID 143603225

IUPAC3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESFC(F)(F)CN1CCc2ccccc2CC1
InChIInChI=1S/C12H14F3N/c13-12(14,15)9-16-7-5-10-3-1-2-4-11(10)6-8-16/h1-4H,5-9H2
InChIKeyQLLRAVUHZSNRKZ-UHFFFAOYSA-N
MW229.25 g/mol
LogP2.65
Rot. Bonds1

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

3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 143603225) has the molecular formula C12H14F3N and a molecular weight of 229.25 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID143603225
Molecular FormulaC12H14F3N
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESFC(F)(F)CN1CCc2ccccc2CC1
InChIInChI=1S/C12H14F3N/c13-12(14,15)9-16-7-5-10-3-1-2-4-11(10)6-8-16/h1-4H,5-9H2
InChIKeyQLLRAVUHZSNRKZ-UHFFFAOYSA-N
XLogP2.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine (CID 143603225) is 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine is FC(F)(F)CN1CCc2ccccc2CC1.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is QLLRAVUHZSNRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N/c13-12(14,15)9-16-7-5-10-3-1-2-4-11(10)6-8-16/h1-4H,5-9H2.
What are the key properties of 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine?
3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 229.25 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 143603225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).