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

C13H13F6NO — CID 103314422

IUPAC3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESFC(F)(F)C(OC1CCc2ccccc2NC1)C(F)(F)F
InChIInChI=1S/C13H13F6NO/c14-12(15,16)11(13(17,18)19)21-9-6-5-8-3-1-2-4-10(8)20-7-9/h1-4,9,11,20H,5-7H2
InChIKeyOUNBXIJFNCWGRO-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.92
Rot. Bonds2

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

3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103314422) has the molecular formula C13H13F6NO and a molecular weight of 313.24 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103314422
Molecular FormulaC13H13F6NO
Molecular Weight313.24 g/mol
Exact Mass313.09
IUPAC Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESFC(F)(F)C(OC1CCc2ccccc2NC1)C(F)(F)F
InChIInChI=1S/C13H13F6NO/c14-12(15,16)11(13(17,18)19)21-9-6-5-8-3-1-2-4-10(8)20-7-9/h1-4,9,11,20H,5-7H2
InChIKeyOUNBXIJFNCWGRO-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine with MolForge

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Related Compounds

3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314400
3-(1-ethoxypropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103490774
3-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 84717070
3-(2-chlorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314300
(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-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314398
3-(3-chloro-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314344
3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314408
3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314419
(3R)-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 125481085

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103314422) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine is FC(F)(F)C(OC1CCc2ccccc2NC1)C(F)(F)F.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is OUNBXIJFNCWGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO/c14-12(15,16)11(13(17,18)19)21-9-6-5-8-3-1-2-4-10(8)20-7-9/h1-4,9,11,20H,5-7H2.
What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 313.24 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103314422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).