3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine

C13H16F3NO — CID 59257929

IUPAC3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2ccc(OCC(F)(F)F)cc2CC1
InChIInChI=1S/C13H16F3NO/c1-17-6-4-10-2-3-12(8-11(10)5-7-17)18-9-13(14,15)16/h2-3,8H,4-7,9H2,1H3
InChIKeyHSPROAAGYUZOJQ-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.66
Rot. Bonds2

About 3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine

3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 59257929) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID59257929
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2ccc(OCC(F)(F)F)cc2CC1
InChIInChI=1S/C13H16F3NO/c1-17-6-4-10-2-3-12(8-11(10)5-7-17)18-9-13(14,15)16/h2-3,8H,4-7,9H2,1H3
InChIKeyHSPROAAGYUZOJQ-UHFFFAOYSA-N
XLogP2.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-ethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029133
7-(2,2,2-trifluoroethoxy)-1,2-dihydronaphthalene
CID 150898960
6,16-dimethoxy-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(14),3(8),4,6,15,17-hexaene
CID 11573806
6-(2-fluoro-2-methylpropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 136576392
4-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]morpholine
CID 69000749
2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline
CID 166626286
2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole
CID 86607009
(1R)-7-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 114091185
N,2,2-trimethyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-amine
CID 79628455
2-(2,2,2-trifluoroethoxy)naphthalene
CID 21269180
2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
CID 156598259
2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
CID 130995615

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine (CID 59257929) is 3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine is CN1CCc2ccc(OCC(F)(F)F)cc2CC1.
What is the InChIKey of 3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is HSPROAAGYUZOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-17-6-4-10-2-3-12(8-11(10)5-7-17)18-9-13(14,15)16/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine?
3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 259.27 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 59257929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).