3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol

C10H11F2NO — CID 84721063

IUPAC3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol
SMILESOc1ccc2c(c1)NCC(F)(F)CC2
InChIInChI=1S/C10H11F2NO/c11-10(12)4-3-7-1-2-8(14)5-9(7)13-6-10/h1-2,5,13-14H,3-4,6H2
InChIKeySGLUPRUUCKQPME-UHFFFAOYSA-N
MW199.20 g/mol
LogP2.39
Rot. Bonds

About 3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol

3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol (PubChem CID 84721063) has the molecular formula C10H11F2NO and a molecular weight of 199.20 g/mol. Its IUPAC name is 3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol.

Molecular Properties

Compound Name3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol
PubChem CID84721063
Molecular FormulaC10H11F2NO
Molecular Weight199.20 g/mol
Exact Mass199.08
IUPAC Name3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol
SMILESOc1ccc2c(c1)NCC(F)(F)CC2
InChIInChI=1S/C10H11F2NO/c11-10(12)4-3-7-1-2-8(14)5-9(7)13-6-10/h1-2,5,13-14H,3-4,6H2
InChIKeySGLUPRUUCKQPME-UHFFFAOYSA-N
XLogP2.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol?
The IUPAC name of 3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol (CID 84721063) is 3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol.
What is the SMILES notation for 3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol?
The canonical SMILES for 3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol is Oc1ccc2c(c1)NCC(F)(F)CC2.
What is the InChIKey of 3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol?
The InChIKey is SGLUPRUUCKQPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO/c11-10(12)4-3-7-1-2-8(14)5-9(7)13-6-10/h1-2,5,13-14H,3-4,6H2.
What are the key properties of 3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol?
3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol has a molecular weight of 199.20 g/mol, XLogP of 2.39, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol is sourced from PubChem (CID 84721063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).