6,6-difluoro-1-propan-2-yl-3,7-dihydro-2H-azepine

C9H15F2N — CID 166157546

IUPAC6,6-difluoro-1-propan-2-yl-3,7-dihydro-2H-azepine
SMILESCC(C)N1CCC=CC(F)(F)C1
InChIInChI=1S/C9H15F2N/c1-8(2)12-6-4-3-5-9(10,11)7-12/h3,5,8H,4,6-7H2,1-2H3
InChIKeyUWOZBMPAXIMPHL-UHFFFAOYSA-N
MW175.22 g/mol
LogP2.29
Rot. Bonds1

About 6,6-difluoro-1-propan-2-yl-3,7-dihydro-2H-azepine

6,6-difluoro-1-propan-2-yl-3,7-dihydro-2H-azepine (PubChem CID 166157546) has the molecular formula C9H15F2N and a molecular weight of 175.22 g/mol. Its IUPAC name is 6,6-difluoro-1-propan-2-yl-3,7-dihydro-2H-azepine.

Molecular Properties

Compound Name6,6-difluoro-1-propan-2-yl-3,7-dihydro-2H-azepine
PubChem CID166157546
Molecular FormulaC9H15F2N
Molecular Weight175.22 g/mol
Exact Mass175.12
IUPAC Name6,6-difluoro-1-propan-2-yl-3,7-dihydro-2H-azepine
SMILESCC(C)N1CCC=CC(F)(F)C1
InChIInChI=1S/C9H15F2N/c1-8(2)12-6-4-3-5-9(10,11)7-12/h3,5,8H,4,6-7H2,1-2H3
InChIKeyUWOZBMPAXIMPHL-UHFFFAOYSA-N
XLogP2.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-1-propan-2-yl-3,7-dihydro-2H-azepine?
The IUPAC name of 6,6-difluoro-1-propan-2-yl-3,7-dihydro-2H-azepine (CID 166157546) is 6,6-difluoro-1-propan-2-yl-3,7-dihydro-2H-azepine.
What is the SMILES notation for 6,6-difluoro-1-propan-2-yl-3,7-dihydro-2H-azepine?
The canonical SMILES for 6,6-difluoro-1-propan-2-yl-3,7-dihydro-2H-azepine is CC(C)N1CCC=CC(F)(F)C1.
What is the InChIKey of 6,6-difluoro-1-propan-2-yl-3,7-dihydro-2H-azepine?
The InChIKey is UWOZBMPAXIMPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N/c1-8(2)12-6-4-3-5-9(10,11)7-12/h3,5,8H,4,6-7H2,1-2H3.
What are the key properties of 6,6-difluoro-1-propan-2-yl-3,7-dihydro-2H-azepine?
6,6-difluoro-1-propan-2-yl-3,7-dihydro-2H-azepine has a molecular weight of 175.22 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-1-propan-2-yl-3,7-dihydro-2H-azepine is sourced from PubChem (CID 166157546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).