3-(trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine

C10H16F3NO — CID 106364326

IUPAC3-(trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
SMILESFC(F)(F)C1CNC2CCCCC2CO1
InChIInChI=1S/C10H16F3NO/c11-10(12,13)9-5-14-8-4-2-1-3-7(8)6-15-9/h7-9,14H,1-6H2
InChIKeyGJLRFTLLKZDQPB-UHFFFAOYSA-N
MW223.24 g/mol
LogP2.10
Rot. Bonds

About 3-(trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine

3-(trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine (PubChem CID 106364326) has the molecular formula C10H16F3NO and a molecular weight of 223.24 g/mol. Its IUPAC name is 3-(trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine.

Molecular Properties

Compound Name3-(trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
PubChem CID106364326
Molecular FormulaC10H16F3NO
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Name3-(trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
SMILESFC(F)(F)C1CNC2CCCCC2CO1
InChIInChI=1S/C10H16F3NO/c11-10(12,13)9-5-14-8-4-2-1-3-7(8)6-15-9/h7-9,14H,1-6H2
InChIKeyGJLRFTLLKZDQPB-UHFFFAOYSA-N
XLogP2.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
The IUPAC name of 3-(trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine (CID 106364326) is 3-(trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine.
What is the SMILES notation for 3-(trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
The canonical SMILES for 3-(trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine is FC(F)(F)C1CNC2CCCCC2CO1.
What is the InChIKey of 3-(trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
The InChIKey is GJLRFTLLKZDQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO/c11-10(12,13)9-5-14-8-4-2-1-3-7(8)6-15-9/h7-9,14H,1-6H2.
What are the key properties of 3-(trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
3-(trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine has a molecular weight of 223.24 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine is sourced from PubChem (CID 106364326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).