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

C16H20F3NO — CID 106364302

IUPAC3-[3-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
SMILESFC(F)(F)c1cccc(C2CNC3CCCCC3CO2)c1
InChIInChI=1S/C16H20F3NO/c17-16(18,19)13-6-3-5-11(8-13)15-9-20-14-7-2-1-4-12(14)10-21-15/h3,5-6,8,12,14-15,20H,1-2,4,7,9-10H2
InChIKeyGNSQQCMTCIJWNH-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.93
Rot. Bonds1

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

3-[3-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine (PubChem CID 106364302) has the molecular formula C16H20F3NO and a molecular weight of 299.34 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
PubChem CID106364302
Molecular FormulaC16H20F3NO
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name3-[3-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
SMILESFC(F)(F)c1cccc(C2CNC3CCCCC3CO2)c1
InChIInChI=1S/C16H20F3NO/c17-16(18,19)13-6-3-5-11(8-13)15-9-20-14-7-2-1-4-12(14)10-21-15/h3,5-6,8,12,14-15,20H,1-2,4,7,9-10H2
InChIKeyGNSQQCMTCIJWNH-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

3-(3-fluorophenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364342
3-[4-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364340
3-(3-bromophenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364318
3-naphthalen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364271
3-(3,5-difluorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364200
3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364311
3-(3-chloro-4-fluorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364274
3-(4-bromophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364172
2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane
CID 43498386
3-(4-chlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364252
3-(3,4-dimethoxyphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364201
3-(2,4-dimethylphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364353

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine (CID 106364302) is 3-[3-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine is FC(F)(F)c1cccc(C2CNC3CCCCC3CO2)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
The InChIKey is GNSQQCMTCIJWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO/c17-16(18,19)13-6-3-5-11(8-13)15-9-20-14-7-2-1-4-12(14)10-21-15/h3,5-6,8,12,14-15,20H,1-2,4,7,9-10H2.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
3-[3-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine has a molecular weight of 299.34 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine is sourced from PubChem (CID 106364302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).