1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane

C16H24F2N2O — CID 64942750

IUPAC1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(c2ccc(OC(F)F)cc2)CCCN1
InChIInChI=1S/C16H24F2N2O/c1-12(2)10-13-11-20(9-3-8-19-13)14-4-6-15(7-5-14)21-16(17)18/h4-7,12-13,16,19H,3,8-11H2,1-2H3
InChIKeyVFOSDNHYJGDUJO-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.50
Rot. Bonds5

About 1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane

1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 64942750) has the molecular formula C16H24F2N2O and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane
PubChem CID64942750
Molecular FormulaC16H24F2N2O
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(c2ccc(OC(F)F)cc2)CCCN1
InChIInChI=1S/C16H24F2N2O/c1-12(2)10-13-11-20(9-3-8-19-13)14-4-6-15(7-5-14)21-16(17)18/h4-7,12-13,16,19H,3,8-11H2,1-2H3
InChIKeyVFOSDNHYJGDUJO-UHFFFAOYSA-N
XLogP3.50
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane (CID 64942750) is 1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane is CC(C)CC1CN(c2ccc(OC(F)F)cc2)CCCN1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is VFOSDNHYJGDUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O/c1-12(2)10-13-11-20(9-3-8-19-13)14-4-6-15(7-5-14)21-16(17)18/h4-7,12-13,16,19H,3,8-11H2,1-2H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane?
1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 298.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 64942750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).