4,4-difluoro-2-methylazepane

C7H13F2N — CID 122663295

IUPAC4,4-difluoro-2-methylazepane
SMILESCC1CC(F)(F)CCCN1
InChIInChI=1S/C7H13F2N/c1-6-5-7(8,9)3-2-4-10-6/h6,10H,2-5H2,1H3
InChIKeySJLKEQYQPGQARJ-UHFFFAOYSA-N
MW149.18 g/mol
LogP1.78
Rot. Bonds

About 4,4-difluoro-2-methylazepane

4,4-difluoro-2-methylazepane (PubChem CID 122663295) has the molecular formula C7H13F2N and a molecular weight of 149.18 g/mol. Its IUPAC name is 4,4-difluoro-2-methylazepane.

Molecular Properties

Compound Name4,4-difluoro-2-methylazepane
PubChem CID122663295
Molecular FormulaC7H13F2N
Molecular Weight149.18 g/mol
Exact Mass149.10
IUPAC Name4,4-difluoro-2-methylazepane
SMILESCC1CC(F)(F)CCCN1
InChIInChI=1S/C7H13F2N/c1-6-5-7(8,9)3-2-4-10-6/h6,10H,2-5H2,1H3
InChIKeySJLKEQYQPGQARJ-UHFFFAOYSA-N
XLogP1.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.18
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-methylazepane?
The IUPAC name of 4,4-difluoro-2-methylazepane (CID 122663295) is 4,4-difluoro-2-methylazepane.
What is the SMILES notation for 4,4-difluoro-2-methylazepane?
The canonical SMILES for 4,4-difluoro-2-methylazepane is CC1CC(F)(F)CCCN1.
What is the InChIKey of 4,4-difluoro-2-methylazepane?
The InChIKey is SJLKEQYQPGQARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2N/c1-6-5-7(8,9)3-2-4-10-6/h6,10H,2-5H2,1H3.
What are the key properties of 4,4-difluoro-2-methylazepane?
4,4-difluoro-2-methylazepane has a molecular weight of 149.18 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-methylazepane is sourced from PubChem (CID 122663295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).