1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol

C19H15F6NO — CID 90750938

IUPAC1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol
SMILESOC(c1ccc2c(c1)CCCC(c1ccccc1)=N2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H15F6NO/c20-18(21,22)17(27,19(23,24)25)14-9-10-16-13(11-14)7-4-8-15(26-16)12-5-2-1-3-6-12/h1-3,5-6,9-11,27H,4,7-8H2
InChIKeyJEIQTKBQRFCBFU-UHFFFAOYSA-N
MW387.32 g/mol
LogP5.46
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol

1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol (PubChem CID 90750938) has the molecular formula C19H15F6NO and a molecular weight of 387.32 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol
PubChem CID90750938
Molecular FormulaC19H15F6NO
Molecular Weight387.32 g/mol
Exact Mass387.11
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol
SMILESOC(c1ccc2c(c1)CCCC(c1ccccc1)=N2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H15F6NO/c20-18(21,22)17(27,19(23,24)25)14-9-10-16-13(11-14)7-4-8-15(26-16)12-5-2-1-3-6-12/h1-3,5-6,9-11,27H,4,7-8H2
InChIKeyJEIQTKBQRFCBFU-UHFFFAOYSA-N
XLogP5.46
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.32
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol (CID 90750938) is 1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol is OC(c1ccc2c(c1)CCCC(c1ccccc1)=N2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol?
The InChIKey is JEIQTKBQRFCBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6NO/c20-18(21,22)17(27,19(23,24)25)14-9-10-16-13(11-14)7-4-8-15(26-16)12-5-2-1-3-6-12/h1-3,5-6,9-11,27H,4,7-8H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol has a molecular weight of 387.32 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol is sourced from PubChem (CID 90750938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).