3,3-difluoroazepane;hydrochloride

C6H12ClF2N — CID 118798396

IUPAC3,3-difluoroazepane;hydrochloride
SMILESCl.FC1(F)CCCCNC1
InChIInChI=1S/C6H11F2N.ClH/c7-6(8)3-1-2-4-9-5-6;/h9H,1-5H2;1H
InChIKeyYIKNKSHWIOJGAV-UHFFFAOYSA-N
MW171.62 g/mol
LogP1.82
Rot. Bonds

About 3,3-difluoroazepane;hydrochloride

3,3-difluoroazepane;hydrochloride (PubChem CID 118798396) has the molecular formula C6H12ClF2N and a molecular weight of 171.62 g/mol. Its IUPAC name is 3,3-difluoroazepane;hydrochloride.

Molecular Properties

Compound Name3,3-difluoroazepane;hydrochloride
PubChem CID118798396
Molecular FormulaC6H12ClF2N
Molecular Weight171.62 g/mol
Exact Mass171.06
IUPAC Name3,3-difluoroazepane;hydrochloride
SMILESCl.FC1(F)CCCCNC1
InChIInChI=1S/C6H11F2N.ClH/c7-6(8)3-1-2-4-9-5-6;/h9H,1-5H2;1H
InChIKeyYIKNKSHWIOJGAV-UHFFFAOYSA-N
XLogP1.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.62
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroazepane;hydrochloride?
The IUPAC name of 3,3-difluoroazepane;hydrochloride (CID 118798396) is 3,3-difluoroazepane;hydrochloride.
What is the SMILES notation for 3,3-difluoroazepane;hydrochloride?
The canonical SMILES for 3,3-difluoroazepane;hydrochloride is Cl.FC1(F)CCCCNC1.
What is the InChIKey of 3,3-difluoroazepane;hydrochloride?
The InChIKey is YIKNKSHWIOJGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2N.ClH/c7-6(8)3-1-2-4-9-5-6;/h9H,1-5H2;1H.
What are the key properties of 3,3-difluoroazepane;hydrochloride?
3,3-difluoroazepane;hydrochloride has a molecular weight of 171.62 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroazepane;hydrochloride is sourced from PubChem (CID 118798396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).