7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]

C15H18F3NO — CID 115099804

IUPAC7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]
SMILESFC(F)(F)c1ccc2c(c1)NCC1(CCCCC1)CO2
InChIInChI=1S/C15H18F3NO/c16-15(17,18)11-4-5-13-12(8-11)19-9-14(10-20-13)6-2-1-3-7-14/h4-5,8,19H,1-3,6-7,9-10H2
InChIKeyPENKRSLZBQYQTQ-UHFFFAOYSA-N
MW285.31 g/mol
LogP4.46
Rot. Bonds

About 7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]

7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane] (PubChem CID 115099804) has the molecular formula C15H18F3NO and a molecular weight of 285.31 g/mol. Its IUPAC name is 7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane].

Molecular Properties

Compound Name7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]
PubChem CID115099804
Molecular FormulaC15H18F3NO
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]
SMILESFC(F)(F)c1ccc2c(c1)NCC1(CCCCC1)CO2
InChIInChI=1S/C15H18F3NO/c16-15(17,18)11-4-5-13-12(8-11)19-9-14(10-20-13)6-2-1-3-7-14/h4-5,8,19H,1-3,6-7,9-10H2
InChIKeyPENKRSLZBQYQTQ-UHFFFAOYSA-N
XLogP4.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]?
The IUPAC name of 7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane] (CID 115099804) is 7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane].
What is the SMILES notation for 7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]?
The canonical SMILES for 7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane] is FC(F)(F)c1ccc2c(c1)NCC1(CCCCC1)CO2.
What is the InChIKey of 7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]?
The InChIKey is PENKRSLZBQYQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO/c16-15(17,18)11-4-5-13-12(8-11)19-9-14(10-20-13)6-2-1-3-7-14/h4-5,8,19H,1-3,6-7,9-10H2.
What are the key properties of 7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]?
7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane] has a molecular weight of 285.31 g/mol, XLogP of 4.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane] is sourced from PubChem (CID 115099804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).