3-(difluoromethoxy)-1H-azepine

C7H7F2NO — CID 150962641

IUPAC3-(difluoromethoxy)-1H-azepine
SMILESFC(F)OC1=CNC=CC=C1
InChIInChI=1S/C7H7F2NO/c8-7(9)11-6-3-1-2-4-10-5-6/h1-5,7,10H
InChIKeyLMKQXMHONDKDEU-UHFFFAOYSA-N
MW159.13 g/mol
LogP1.74
Rot. Bonds2

About 3-(difluoromethoxy)-1H-azepine

3-(difluoromethoxy)-1H-azepine (PubChem CID 150962641) has the molecular formula C7H7F2NO and a molecular weight of 159.13 g/mol. Its IUPAC name is 3-(difluoromethoxy)-1H-azepine.

Molecular Properties

Compound Name3-(difluoromethoxy)-1H-azepine
PubChem CID150962641
Molecular FormulaC7H7F2NO
Molecular Weight159.13 g/mol
Exact Mass159.05
IUPAC Name3-(difluoromethoxy)-1H-azepine
SMILESFC(F)OC1=CNC=CC=C1
InChIInChI=1S/C7H7F2NO/c8-7(9)11-6-3-1-2-4-10-5-6/h1-5,7,10H
InChIKeyLMKQXMHONDKDEU-UHFFFAOYSA-N
XLogP1.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.13
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(difluoromethoxy)-2-fluoro-1H-pyridine
CID 146443817
3-(2,2-difluoroethoxy)-1H-azepine
CID 150097852
5-(Difluoromethoxy)-1,2-dihydropyridine
CID 176018567
5-(Difluoromethoxy)-2,3-difluoro-1,2-dihydropyridine
CID 176167035
4-(2,2,2-trifluoroethoxy)-1H-azepine
CID 152271778
3-methoxy-1H-azepine
CID 19710579

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-1H-azepine?
The IUPAC name of 3-(difluoromethoxy)-1H-azepine (CID 150962641) is 3-(difluoromethoxy)-1H-azepine.
What is the SMILES notation for 3-(difluoromethoxy)-1H-azepine?
The canonical SMILES for 3-(difluoromethoxy)-1H-azepine is FC(F)OC1=CNC=CC=C1.
What is the InChIKey of 3-(difluoromethoxy)-1H-azepine?
The InChIKey is LMKQXMHONDKDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO/c8-7(9)11-6-3-1-2-4-10-5-6/h1-5,7,10H.
What are the key properties of 3-(difluoromethoxy)-1H-azepine?
3-(difluoromethoxy)-1H-azepine has a molecular weight of 159.13 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-1H-azepine is sourced from PubChem (CID 150962641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).