1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol

C29H24F3NO — CID 162582563

IUPAC1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol
SMILESOC(c1ccc2c(c1)C=NC(Cc1ccccc1)CC2)(c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C29H24F3NO/c30-29(31,32)28(34,27-12-6-10-22-9-4-5-11-26(22)27)24-15-13-21-14-16-25(33-19-23(21)18-24)17-20-7-2-1-3-8-20/h1-13,15,18-19,25,34H,14,16-17H2
InChIKeyVABYATUGWKFNHV-UHFFFAOYSA-N
MW459.51 g/mol
LogP6.61
Rot. Bonds4

About 1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol

1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol (PubChem CID 162582563) has the molecular formula C29H24F3NO and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol.

Molecular Properties

Compound Name1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol
PubChem CID162582563
Molecular FormulaC29H24F3NO
Molecular Weight459.51 g/mol
Exact Mass459.18
IUPAC Name1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol
SMILESOC(c1ccc2c(c1)C=NC(Cc1ccccc1)CC2)(c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C29H24F3NO/c30-29(31,32)28(34,27-12-6-10-22-9-4-5-11-26(22)27)24-15-13-21-14-16-25(33-19-23(21)18-24)17-20-7-2-1-3-8-20/h1-13,15,18-19,25,34H,14,16-17H2
InChIKeyVABYATUGWKFNHV-UHFFFAOYSA-N
XLogP6.61
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol?
The IUPAC name of 1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol (CID 162582563) is 1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol.
What is the SMILES notation for 1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol?
The canonical SMILES for 1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol is OC(c1ccc2c(c1)C=NC(Cc1ccccc1)CC2)(c1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of 1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol?
The InChIKey is VABYATUGWKFNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO/c30-29(31,32)28(34,27-12-6-10-22-9-4-5-11-26(22)27)24-15-13-21-14-16-25(33-19-23(21)18-24)17-20-7-2-1-3-8-20/h1-13,15,18-19,25,34H,14,16-17H2.
What are the key properties of 1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol?
1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol has a molecular weight of 459.51 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol is sourced from PubChem (CID 162582563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).