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

C13H16F3NO — CID 67380685

IUPAC8-(methoxymethyl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOCc1cc2c(cc1C(F)(F)F)CCNCC2
InChIInChI=1S/C13H16F3NO/c1-18-8-11-6-9-2-4-17-5-3-10(9)7-12(11)13(14,15)16/h6-7,17H,2-5,8H2,1H3
InChIKeyGSDDDJAZUZRTTL-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.54
Rot. Bonds2

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

8-(methoxymethyl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 67380685) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 8-(methoxymethyl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name8-(methoxymethyl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID67380685
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name8-(methoxymethyl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOCc1cc2c(cc1C(F)(F)F)CCNCC2
InChIInChI=1S/C13H16F3NO/c1-18-8-11-6-9-2-4-17-5-3-10(9)7-12(11)13(14,15)16/h6-7,17H,2-5,8H2,1H3
InChIKeyGSDDDJAZUZRTTL-UHFFFAOYSA-N
XLogP2.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 8-(methoxymethyl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 67380685) is 8-(methoxymethyl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 8-(methoxymethyl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 8-(methoxymethyl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine is COCc1cc2c(cc1C(F)(F)F)CCNCC2.
What is the InChIKey of 8-(methoxymethyl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is GSDDDJAZUZRTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-18-8-11-6-9-2-4-17-5-3-10(9)7-12(11)13(14,15)16/h6-7,17H,2-5,8H2,1H3.
What are the key properties of 8-(methoxymethyl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
8-(methoxymethyl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 259.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methoxymethyl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 67380685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).