2,2,2-trifluoro-1-(3-fluoro-4-phenylphenyl)-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol

C30H23F4NO — CID 162582593

IUPAC2,2,2-trifluoro-1-(3-fluoro-4-phenylphenyl)-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol
SMILESOC(c1ccc(-c2ccccc2)c(F)c1)(c1ccc2c(c1)C=NC(c1ccccc1)CC2)C(F)(F)F
InChIInChI=1S/C30H23F4NO/c31-27-18-25(14-15-26(27)21-7-3-1-4-8-21)29(36,30(32,33)34)24-13-11-20-12-16-28(35-19-23(20)17-24)22-9-5-2-6-10-22/h1-11,13-15,17-19,28,36H,12,16H2
InChIKeySWWMVXADUFDFEO-UHFFFAOYSA-N
MW489.51 g/mol
LogP7.40
Rot. Bonds4

About 2,2,2-trifluoro-1-(3-fluoro-4-phenylphenyl)-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol

2,2,2-trifluoro-1-(3-fluoro-4-phenylphenyl)-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol (PubChem CID 162582593) has the molecular formula C30H23F4NO and a molecular weight of 489.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-fluoro-4-phenylphenyl)-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-fluoro-4-phenylphenyl)-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol
PubChem CID162582593
Molecular FormulaC30H23F4NO
Molecular Weight489.51 g/mol
Exact Mass489.17
IUPAC Name2,2,2-trifluoro-1-(3-fluoro-4-phenylphenyl)-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol
SMILESOC(c1ccc(-c2ccccc2)c(F)c1)(c1ccc2c(c1)C=NC(c1ccccc1)CC2)C(F)(F)F
InChIInChI=1S/C30H23F4NO/c31-27-18-25(14-15-26(27)21-7-3-1-4-8-21)29(36,30(32,33)34)24-13-11-20-12-16-28(35-19-23(20)17-24)22-9-5-2-6-10-22/h1-11,13-15,17-19,28,36H,12,16H2
InChIKeySWWMVXADUFDFEO-UHFFFAOYSA-N
XLogP7.40
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.51
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(3-fluoro-4-phenylphenyl)-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(3-fluoro-4-phenylphenyl)-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol (CID 162582593) is 2,2,2-trifluoro-1-(3-fluoro-4-phenylphenyl)-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-fluoro-4-phenylphenyl)-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(3-fluoro-4-phenylphenyl)-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol is OC(c1ccc(-c2ccccc2)c(F)c1)(c1ccc2c(c1)C=NC(c1ccccc1)CC2)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(3-fluoro-4-phenylphenyl)-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol?
The InChIKey is SWWMVXADUFDFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F4NO/c31-27-18-25(14-15-26(27)21-7-3-1-4-8-21)29(36,30(32,33)34)24-13-11-20-12-16-28(35-19-23(20)17-24)22-9-5-2-6-10-22/h1-11,13-15,17-19,28,36H,12,16H2.
What are the key properties of 2,2,2-trifluoro-1-(3-fluoro-4-phenylphenyl)-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol?
2,2,2-trifluoro-1-(3-fluoro-4-phenylphenyl)-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol has a molecular weight of 489.51 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-fluoro-4-phenylphenyl)-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol is sourced from PubChem (CID 162582593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).