8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine

C13H15F4NO — CID 167440541

IUPAC8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCC(Oc1cc2c(cc1F)CNCCC2)C(F)(F)F
InChIInChI=1S/C13H15F4NO/c1-8(13(15,16)17)19-12-6-9-3-2-4-18-7-10(9)5-11(12)14/h5-6,8,18H,2-4,7H2,1H3
InChIKeyDOKQLYAETQCOFH-UHFFFAOYSA-N
MW277.26 g/mol
LogP3.19
Rot. Bonds2

About 8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine

8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 167440541) has the molecular formula C13H15F4NO and a molecular weight of 277.26 g/mol. Its IUPAC name is 8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID167440541
Molecular FormulaC13H15F4NO
Molecular Weight277.26 g/mol
Exact Mass277.11
IUPAC Name8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCC(Oc1cc2c(cc1F)CNCCC2)C(F)(F)F
InChIInChI=1S/C13H15F4NO/c1-8(13(15,16)17)19-12-6-9-3-2-4-18-7-10(9)5-11(12)14/h5-6,8,18H,2-4,7H2,1H3
InChIKeyDOKQLYAETQCOFH-UHFFFAOYSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 167440541) is 8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine is CC(Oc1cc2c(cc1F)CNCCC2)C(F)(F)F.
What is the InChIKey of 8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is DOKQLYAETQCOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO/c1-8(13(15,16)17)19-12-6-9-3-2-4-18-7-10(9)5-11(12)14/h5-6,8,18H,2-4,7H2,1H3.
What are the key properties of 8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine?
8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 277.26 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 167440541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).