1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol

C17H17F2NO — CID 104558354

IUPAC1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESOC1CCCN(Cc2ccc(F)c(F)c2)c2ccccc21
InChIInChI=1S/C17H17F2NO/c18-14-8-7-12(10-15(14)19)11-20-9-3-6-17(21)13-4-1-2-5-16(13)20/h1-2,4-5,7-8,10,17,21H,3,6,9,11H2
InChIKeyWPKDINPYPYORSE-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.80
Rot. Bonds2

About 1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol

1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol (PubChem CID 104558354) has the molecular formula C17H17F2NO and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
PubChem CID104558354
Molecular FormulaC17H17F2NO
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESOC1CCCN(Cc2ccc(F)c(F)c2)c2ccccc21
InChIInChI=1S/C17H17F2NO/c18-14-8-7-12(10-15(14)19)11-20-9-3-6-17(21)13-4-1-2-5-16(13)20/h1-2,4-5,7-8,10,17,21H,3,6,9,11H2
InChIKeyWPKDINPYPYORSE-UHFFFAOYSA-N
XLogP3.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol (CID 104558354) is 1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol is OC1CCCN(Cc2ccc(F)c(F)c2)c2ccccc21.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The InChIKey is WPKDINPYPYORSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO/c18-14-8-7-12(10-15(14)19)11-20-9-3-6-17(21)13-4-1-2-5-16(13)20/h1-2,4-5,7-8,10,17,21H,3,6,9,11H2.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol has a molecular weight of 289.33 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol is sourced from PubChem (CID 104558354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).