4,4-difluoro-5-propylazepane

C9H17F2N — CID 84656071

IUPAC4,4-difluoro-5-propylazepane
SMILESCCCC1CCNCCC1(F)F
InChIInChI=1S/C9H17F2N/c1-2-3-8-4-6-12-7-5-9(8,10)11/h8,12H,2-7H2,1H3
InChIKeyHJNJAEXSLSHZHK-UHFFFAOYSA-N
MW177.24 g/mol
LogP2.42
Rot. Bonds2

About 4,4-difluoro-5-propylazepane

4,4-difluoro-5-propylazepane (PubChem CID 84656071) has the molecular formula C9H17F2N and a molecular weight of 177.24 g/mol. Its IUPAC name is 4,4-difluoro-5-propylazepane.

Molecular Properties

Compound Name4,4-difluoro-5-propylazepane
PubChem CID84656071
Molecular FormulaC9H17F2N
Molecular Weight177.24 g/mol
Exact Mass177.13
IUPAC Name4,4-difluoro-5-propylazepane
SMILESCCCC1CCNCCC1(F)F
InChIInChI=1S/C9H17F2N/c1-2-3-8-4-6-12-7-5-9(8,10)11/h8,12H,2-7H2,1H3
InChIKeyHJNJAEXSLSHZHK-UHFFFAOYSA-N
XLogP2.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-5-propylazepane?
The IUPAC name of 4,4-difluoro-5-propylazepane (CID 84656071) is 4,4-difluoro-5-propylazepane.
What is the SMILES notation for 4,4-difluoro-5-propylazepane?
The canonical SMILES for 4,4-difluoro-5-propylazepane is CCCC1CCNCCC1(F)F.
What is the InChIKey of 4,4-difluoro-5-propylazepane?
The InChIKey is HJNJAEXSLSHZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N/c1-2-3-8-4-6-12-7-5-9(8,10)11/h8,12H,2-7H2,1H3.
What are the key properties of 4,4-difluoro-5-propylazepane?
4,4-difluoro-5-propylazepane has a molecular weight of 177.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-5-propylazepane is sourced from PubChem (CID 84656071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).