8-methoxy-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

C13H16F3NO — CID 10015414

IUPAC8-methoxy-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cc2c(cc1C(F)(F)F)C(C)CNCC2
InChIInChI=1S/C13H16F3NO/c1-8-7-17-4-3-9-5-12(18-2)11(6-10(8)9)13(14,15)16/h5-6,8,17H,3-4,7H2,1-2H3
InChIKeyVZPBGKYNLKOIBH-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.96
Rot. Bonds1

About 8-methoxy-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

8-methoxy-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 10015414) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 8-methoxy-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name8-methoxy-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID10015414
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name8-methoxy-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cc2c(cc1C(F)(F)F)C(C)CNCC2
InChIInChI=1S/C13H16F3NO/c1-8-7-17-4-3-9-5-12(18-2)11(6-10(8)9)13(14,15)16/h5-6,8,17H,3-4,7H2,1-2H3
InChIKeyVZPBGKYNLKOIBH-UHFFFAOYSA-N
XLogP2.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 8-methoxy-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 10015414) is 8-methoxy-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 8-methoxy-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 8-methoxy-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine is COc1cc2c(cc1C(F)(F)F)C(C)CNCC2.
What is the InChIKey of 8-methoxy-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is VZPBGKYNLKOIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-8-7-17-4-3-9-5-12(18-2)11(6-10(8)9)13(14,15)16/h5-6,8,17H,3-4,7H2,1-2H3.
What are the key properties of 8-methoxy-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
8-methoxy-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 259.27 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 10015414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).