3,3-difluoro-5-methoxyazepane

C7H13F2NO — CID 177326380

IUPAC3,3-difluoro-5-methoxyazepane
SMILESCOC1CCNCC(F)(F)C1
InChIInChI=1S/C7H13F2NO/c1-11-6-2-3-10-5-7(8,9)4-6/h6,10H,2-5H2,1H3
InChIKeyCQVUWLSHQJBAQX-UHFFFAOYSA-N
MW165.18 g/mol
LogP1.02
Rot. Bonds1

About 3,3-difluoro-5-methoxyazepane

3,3-difluoro-5-methoxyazepane (PubChem CID 177326380) has the molecular formula C7H13F2NO and a molecular weight of 165.18 g/mol. Its IUPAC name is 3,3-difluoro-5-methoxyazepane.

Molecular Properties

Compound Name3,3-difluoro-5-methoxyazepane
PubChem CID177326380
Molecular FormulaC7H13F2NO
Molecular Weight165.18 g/mol
Exact Mass165.10
IUPAC Name3,3-difluoro-5-methoxyazepane
SMILESCOC1CCNCC(F)(F)C1
InChIInChI=1S/C7H13F2NO/c1-11-6-2-3-10-5-7(8,9)4-6/h6,10H,2-5H2,1H3
InChIKeyCQVUWLSHQJBAQX-UHFFFAOYSA-N
XLogP1.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.18
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-methoxyazepane?
The IUPAC name of 3,3-difluoro-5-methoxyazepane (CID 177326380) is 3,3-difluoro-5-methoxyazepane.
What is the SMILES notation for 3,3-difluoro-5-methoxyazepane?
The canonical SMILES for 3,3-difluoro-5-methoxyazepane is COC1CCNCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-5-methoxyazepane?
The InChIKey is CQVUWLSHQJBAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO/c1-11-6-2-3-10-5-7(8,9)4-6/h6,10H,2-5H2,1H3.
What are the key properties of 3,3-difluoro-5-methoxyazepane?
3,3-difluoro-5-methoxyazepane has a molecular weight of 165.18 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-methoxyazepane is sourced from PubChem (CID 177326380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).