3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine

C12H15F2NO — CID 103314400

IUPAC3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESFC(F)COC1CCc2ccccc2NC1
InChIInChI=1S/C12H15F2NO/c13-12(14)8-16-10-6-5-9-3-1-2-4-11(9)15-7-10/h1-4,10,12,15H,5-8H2
InChIKeyUYEVJPDCAZXGKH-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.69
Rot. Bonds3

About 3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine

3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103314400) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103314400
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESFC(F)COC1CCc2ccccc2NC1
InChIInChI=1S/C12H15F2NO/c13-12(14)8-16-10-6-5-9-3-1-2-4-11(9)15-7-10/h1-4,10,12,15H,5-8H2
InChIKeyUYEVJPDCAZXGKH-UHFFFAOYSA-N
XLogP2.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314422
3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314419
3-(1-ethoxypropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103490774
3-(2-chlorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314300
3-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 84717070
(3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 124637397
3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314319
3-(3-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314313
3-(3-chloro-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314344
3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314398
3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314321
3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314408

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103314400) is 3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine is FC(F)COC1CCc2ccccc2NC1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is UYEVJPDCAZXGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c13-12(14)8-16-10-6-5-9-3-1-2-4-11(9)15-7-10/h1-4,10,12,15H,5-8H2.
What are the key properties of 3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 227.25 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103314400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).