2-methoxy-3-(trifluoromethyl)-3H-azepine

C8H8F3NO — CID 13225925

IUPAC2-methoxy-3-(trifluoromethyl)-3H-azepine
SMILESCOC1=NC=CC=CC1C(F)(F)F
InChIInChI=1S/C8H8F3NO/c1-13-7-6(8(9,10)11)4-2-3-5-12-7/h2-6H,1H3
InChIKeyIVEUGHFHWCVMMZ-UHFFFAOYSA-N
MW191.15 g/mol
LogP2.29
Rot. Bonds

About 2-methoxy-3-(trifluoromethyl)-3H-azepine

2-methoxy-3-(trifluoromethyl)-3H-azepine (PubChem CID 13225925) has the molecular formula C8H8F3NO and a molecular weight of 191.15 g/mol. Its IUPAC name is 2-methoxy-3-(trifluoromethyl)-3H-azepine.

Molecular Properties

Compound Name2-methoxy-3-(trifluoromethyl)-3H-azepine
PubChem CID13225925
Molecular FormulaC8H8F3NO
Molecular Weight191.15 g/mol
Exact Mass191.06
IUPAC Name2-methoxy-3-(trifluoromethyl)-3H-azepine
SMILESCOC1=NC=CC=CC1C(F)(F)F
InChIInChI=1S/C8H8F3NO/c1-13-7-6(8(9,10)11)4-2-3-5-12-7/h2-6H,1H3
InChIKeyIVEUGHFHWCVMMZ-UHFFFAOYSA-N
XLogP2.29
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(trifluoromethyl)-3H-azepine?
The IUPAC name of 2-methoxy-3-(trifluoromethyl)-3H-azepine (CID 13225925) is 2-methoxy-3-(trifluoromethyl)-3H-azepine.
What is the SMILES notation for 2-methoxy-3-(trifluoromethyl)-3H-azepine?
The canonical SMILES for 2-methoxy-3-(trifluoromethyl)-3H-azepine is COC1=NC=CC=CC1C(F)(F)F.
What is the InChIKey of 2-methoxy-3-(trifluoromethyl)-3H-azepine?
The InChIKey is IVEUGHFHWCVMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO/c1-13-7-6(8(9,10)11)4-2-3-5-12-7/h2-6H,1H3.
What are the key properties of 2-methoxy-3-(trifluoromethyl)-3H-azepine?
2-methoxy-3-(trifluoromethyl)-3H-azepine has a molecular weight of 191.15 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(trifluoromethyl)-3H-azepine is sourced from PubChem (CID 13225925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).