2-(2,6-difluorophenyl)-2-propan-2-ylazepane

C15H21F2N — CID 79118040

IUPAC2-(2,6-difluorophenyl)-2-propan-2-ylazepane
SMILESCC(C)C1(c2c(F)cccc2F)CCCCCN1
InChIInChI=1S/C15H21F2N/c1-11(2)15(9-4-3-5-10-18-15)14-12(16)7-6-8-13(14)17/h6-8,11,18H,3-5,9-10H2,1-2H3
InChIKeyWXYSPSRKLQUZHZ-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.98
Rot. Bonds2

About 2-(2,6-difluorophenyl)-2-propan-2-ylazepane

2-(2,6-difluorophenyl)-2-propan-2-ylazepane (PubChem CID 79118040) has the molecular formula C15H21F2N and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-2-propan-2-ylazepane.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-2-propan-2-ylazepane
PubChem CID79118040
Molecular FormulaC15H21F2N
Molecular Weight253.34 g/mol
Exact Mass253.16
IUPAC Name2-(2,6-difluorophenyl)-2-propan-2-ylazepane
SMILESCC(C)C1(c2c(F)cccc2F)CCCCCN1
InChIInChI=1S/C15H21F2N/c1-11(2)15(9-4-3-5-10-18-15)14-12(16)7-6-8-13(14)17/h6-8,11,18H,3-5,9-10H2,1-2H3
InChIKeyWXYSPSRKLQUZHZ-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-2-propan-2-ylazepane?
The IUPAC name of 2-(2,6-difluorophenyl)-2-propan-2-ylazepane (CID 79118040) is 2-(2,6-difluorophenyl)-2-propan-2-ylazepane.
What is the SMILES notation for 2-(2,6-difluorophenyl)-2-propan-2-ylazepane?
The canonical SMILES for 2-(2,6-difluorophenyl)-2-propan-2-ylazepane is CC(C)C1(c2c(F)cccc2F)CCCCCN1.
What is the InChIKey of 2-(2,6-difluorophenyl)-2-propan-2-ylazepane?
The InChIKey is WXYSPSRKLQUZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N/c1-11(2)15(9-4-3-5-10-18-15)14-12(16)7-6-8-13(14)17/h6-8,11,18H,3-5,9-10H2,1-2H3.
What are the key properties of 2-(2,6-difluorophenyl)-2-propan-2-ylazepane?
2-(2,6-difluorophenyl)-2-propan-2-ylazepane has a molecular weight of 253.34 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-2-propan-2-ylazepane is sourced from PubChem (CID 79118040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).