3,3-difluoro-1-methylazepan-4-ol

C7H13F2NO — CID 118230261

IUPAC3,3-difluoro-1-methylazepan-4-ol
SMILESCN1CCCC(O)C(F)(F)C1
InChIInChI=1S/C7H13F2NO/c1-10-4-2-3-6(11)7(8,9)5-10/h6,11H,2-5H2,1H3
InChIKeyDBSFHIOVTNWFKT-UHFFFAOYSA-N
MW165.18 g/mol
LogP0.71
Rot. Bonds

About 3,3-difluoro-1-methylazepan-4-ol

3,3-difluoro-1-methylazepan-4-ol (PubChem CID 118230261) has the molecular formula C7H13F2NO and a molecular weight of 165.18 g/mol. Its IUPAC name is 3,3-difluoro-1-methylazepan-4-ol.

Molecular Properties

Compound Name3,3-difluoro-1-methylazepan-4-ol
PubChem CID118230261
Molecular FormulaC7H13F2NO
Molecular Weight165.18 g/mol
Exact Mass165.10
IUPAC Name3,3-difluoro-1-methylazepan-4-ol
SMILESCN1CCCC(O)C(F)(F)C1
InChIInChI=1S/C7H13F2NO/c1-10-4-2-3-6(11)7(8,9)5-10/h6,11H,2-5H2,1H3
InChIKeyDBSFHIOVTNWFKT-UHFFFAOYSA-N
XLogP0.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.18
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-methylazepan-4-ol?
The IUPAC name of 3,3-difluoro-1-methylazepan-4-ol (CID 118230261) is 3,3-difluoro-1-methylazepan-4-ol.
What is the SMILES notation for 3,3-difluoro-1-methylazepan-4-ol?
The canonical SMILES for 3,3-difluoro-1-methylazepan-4-ol is CN1CCCC(O)C(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-methylazepan-4-ol?
The InChIKey is DBSFHIOVTNWFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO/c1-10-4-2-3-6(11)7(8,9)5-10/h6,11H,2-5H2,1H3.
What are the key properties of 3,3-difluoro-1-methylazepan-4-ol?
3,3-difluoro-1-methylazepan-4-ol has a molecular weight of 165.18 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-methylazepan-4-ol is sourced from PubChem (CID 118230261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).