3-ethyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine

C12H14F3NO — CID 54207095

IUPAC3-ethyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
SMILESCCC1CNc2ccccc2C(C(F)(F)F)O1
InChIInChI=1S/C12H14F3NO/c1-2-8-7-16-10-6-4-3-5-9(10)11(17-8)12(13,14)15/h3-6,8,11,16H,2,7H2,1H3
InChIKeyPTGIUDIRRIKPLO-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.51
Rot. Bonds1

About 3-ethyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine

3-ethyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine (PubChem CID 54207095) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-ethyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine.

Molecular Properties

Compound Name3-ethyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
PubChem CID54207095
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name3-ethyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
SMILESCCC1CNc2ccccc2C(C(F)(F)F)O1
InChIInChI=1S/C12H14F3NO/c1-2-8-7-16-10-6-4-3-5-9(10)11(17-8)12(13,14)15/h3-6,8,11,16H,2,7H2,1H3
InChIKeyPTGIUDIRRIKPLO-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The IUPAC name of 3-ethyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine (CID 54207095) is 3-ethyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine.
What is the SMILES notation for 3-ethyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The canonical SMILES for 3-ethyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine is CCC1CNc2ccccc2C(C(F)(F)F)O1.
What is the InChIKey of 3-ethyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The InChIKey is PTGIUDIRRIKPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-2-8-7-16-10-6-4-3-5-9(10)11(17-8)12(13,14)15/h3-6,8,11,16H,2,7H2,1H3.
What are the key properties of 3-ethyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine?
3-ethyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine has a molecular weight of 245.24 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine is sourced from PubChem (CID 54207095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).