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

C19H20F3N — CID 11197968

IUPAC5-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC1CNCCc2ccc(Cc3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C19H20F3N/c1-13-12-23-8-7-16-6-5-15(11-18(13)16)9-14-3-2-4-17(10-14)19(20,21)22/h2-6,10-11,13,23H,7-9,12H2,1H3
InChIKeyQYFSNEUHSCESHO-UHFFFAOYSA-N
MW319.37 g/mol
LogP4.55
Rot. Bonds2

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

5-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 11197968) has the molecular formula C19H20F3N and a molecular weight of 319.37 g/mol. Its IUPAC name is 5-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name5-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID11197968
Molecular FormulaC19H20F3N
Molecular Weight319.37 g/mol
Exact Mass319.15
IUPAC Name5-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC1CNCCc2ccc(Cc3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C19H20F3N/c1-13-12-23-8-7-16-6-5-15(11-18(13)16)9-14-3-2-4-17(10-14)19(20,21)22/h2-6,10-11,13,23H,7-9,12H2,1H3
InChIKeyQYFSNEUHSCESHO-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 5-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 11197968) is 5-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 5-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 5-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is CC1CNCCc2ccc(Cc3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of 5-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is QYFSNEUHSCESHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N/c1-13-12-23-8-7-16-6-5-15(11-18(13)16)9-14-3-2-4-17(10-14)19(20,21)22/h2-6,10-11,13,23H,7-9,12H2,1H3.
What are the key properties of 5-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
5-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 319.37 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 11197968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).