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

C12H14F3N — CID 10105208

IUPAC5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC1CNCCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H14F3N/c1-8-7-16-5-4-9-2-3-10(6-11(8)9)12(13,14)15/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyGBYLNYMTYZRQLE-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.95
Rot. Bonds

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

5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 10105208) has the molecular formula C12H14F3N and a molecular weight of 229.24 g/mol. Its IUPAC name is 5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID10105208
Molecular FormulaC12H14F3N
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC1CNCCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H14F3N/c1-8-7-16-5-4-9-2-3-10(6-11(8)9)12(13,14)15/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyGBYLNYMTYZRQLE-UHFFFAOYSA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 10105208) is 5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine is CC1CNCCc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is GBYLNYMTYZRQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N/c1-8-7-16-5-4-9-2-3-10(6-11(8)9)12(13,14)15/h2-3,6,8,16H,4-5,7H2,1H3.
What are the key properties of 5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 229.24 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 10105208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).