3,4-dimethyl-7-(trifluoromethyl)-4,5-dihydrooxazepine

C8H10F3NO — CID 162563415

IUPAC3,4-dimethyl-7-(trifluoromethyl)-4,5-dihydrooxazepine
SMILESCC1=NOC(C(F)(F)F)=CCC1C
InChIInChI=1S/C8H10F3NO/c1-5-3-4-7(8(9,10)11)13-12-6(5)2/h4-5H,3H2,1-2H3
InChIKeyDPGUQEMCMOEGPV-UHFFFAOYSA-N
MW193.17 g/mol
LogP2.86
Rot. Bonds

About 3,4-dimethyl-7-(trifluoromethyl)-4,5-dihydrooxazepine

3,4-dimethyl-7-(trifluoromethyl)-4,5-dihydrooxazepine (PubChem CID 162563415) has the molecular formula C8H10F3NO and a molecular weight of 193.17 g/mol. Its IUPAC name is 3,4-dimethyl-7-(trifluoromethyl)-4,5-dihydrooxazepine.

Molecular Properties

Compound Name3,4-dimethyl-7-(trifluoromethyl)-4,5-dihydrooxazepine
PubChem CID162563415
Molecular FormulaC8H10F3NO
Molecular Weight193.17 g/mol
Exact Mass193.07
IUPAC Name3,4-dimethyl-7-(trifluoromethyl)-4,5-dihydrooxazepine
SMILESCC1=NOC(C(F)(F)F)=CCC1C
InChIInChI=1S/C8H10F3NO/c1-5-3-4-7(8(9,10)11)13-12-6(5)2/h4-5H,3H2,1-2H3
InChIKeyDPGUQEMCMOEGPV-UHFFFAOYSA-N
XLogP2.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-(trifluoromethyl)-4,5-dihydrooxazepine?
The IUPAC name of 3,4-dimethyl-7-(trifluoromethyl)-4,5-dihydrooxazepine (CID 162563415) is 3,4-dimethyl-7-(trifluoromethyl)-4,5-dihydrooxazepine.
What is the SMILES notation for 3,4-dimethyl-7-(trifluoromethyl)-4,5-dihydrooxazepine?
The canonical SMILES for 3,4-dimethyl-7-(trifluoromethyl)-4,5-dihydrooxazepine is CC1=NOC(C(F)(F)F)=CCC1C.
What is the InChIKey of 3,4-dimethyl-7-(trifluoromethyl)-4,5-dihydrooxazepine?
The InChIKey is DPGUQEMCMOEGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO/c1-5-3-4-7(8(9,10)11)13-12-6(5)2/h4-5H,3H2,1-2H3.
What are the key properties of 3,4-dimethyl-7-(trifluoromethyl)-4,5-dihydrooxazepine?
3,4-dimethyl-7-(trifluoromethyl)-4,5-dihydrooxazepine has a molecular weight of 193.17 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-(trifluoromethyl)-4,5-dihydrooxazepine is sourced from PubChem (CID 162563415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).