7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C18H19F2N — CID 11243167

IUPAC7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC1CNCCc2ccc(Cc3c(F)cccc3F)cc21
InChIInChI=1S/C18H19F2N/c1-12-11-21-8-7-14-6-5-13(9-15(12)14)10-16-17(19)3-2-4-18(16)20/h2-6,9,12,21H,7-8,10-11H2,1H3
InChIKeyVTRNULSJOIDMCL-UHFFFAOYSA-N
MW287.35 g/mol
LogP3.80
Rot. Bonds2

About 7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 11243167) has the molecular formula C18H19F2N and a molecular weight of 287.35 g/mol. Its IUPAC name is 7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID11243167
Molecular FormulaC18H19F2N
Molecular Weight287.35 g/mol
Exact Mass287.15
IUPAC Name7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC1CNCCc2ccc(Cc3c(F)cccc3F)cc21
InChIInChI=1S/C18H19F2N/c1-12-11-21-8-7-14-6-5-13(9-15(12)14)10-16-17(19)3-2-4-18(16)20/h2-6,9,12,21H,7-8,10-11H2,1H3
InChIKeyVTRNULSJOIDMCL-UHFFFAOYSA-N
XLogP3.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 11243167) is 7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is CC1CNCCc2ccc(Cc3c(F)cccc3F)cc21.
What is the InChIKey of 7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is VTRNULSJOIDMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N/c1-12-11-21-8-7-14-6-5-13(9-15(12)14)10-16-17(19)3-2-4-18(16)20/h2-6,9,12,21H,7-8,10-11H2,1H3.
What are the key properties of 7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 287.35 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 11243167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).