1-(difluoromethylsulfonyl)-2-isocyanatoazepane

C8H12F2N2O3S — CID 64564453

IUPAC1-(difluoromethylsulfonyl)-2-isocyanatoazepane
SMILESO=C=NC1CCCCCN1S(=O)(=O)C(F)F
InChIInChI=1S/C8H12F2N2O3S/c9-8(10)16(14,15)12-5-3-1-2-4-7(12)11-6-13/h7-8H,1-5H2
InChIKeyOTCLZGVFDQTHKD-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.08
Rot. Bonds3

About 1-(difluoromethylsulfonyl)-2-isocyanatoazepane

1-(difluoromethylsulfonyl)-2-isocyanatoazepane (PubChem CID 64564453) has the molecular formula C8H12F2N2O3S and a molecular weight of 254.26 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-2-isocyanatoazepane.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-2-isocyanatoazepane
PubChem CID64564453
Molecular FormulaC8H12F2N2O3S
Molecular Weight254.26 g/mol
Exact Mass254.05
IUPAC Name1-(difluoromethylsulfonyl)-2-isocyanatoazepane
SMILESO=C=NC1CCCCCN1S(=O)(=O)C(F)F
InChIInChI=1S/C8H12F2N2O3S/c9-8(10)16(14,15)12-5-3-1-2-4-7(12)11-6-13/h7-8H,1-5H2
InChIKeyOTCLZGVFDQTHKD-UHFFFAOYSA-N
XLogP1.08
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)-2-isocyanatoazepane?
The IUPAC name of 1-(difluoromethylsulfonyl)-2-isocyanatoazepane (CID 64564453) is 1-(difluoromethylsulfonyl)-2-isocyanatoazepane.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-2-isocyanatoazepane?
The canonical SMILES for 1-(difluoromethylsulfonyl)-2-isocyanatoazepane is O=C=NC1CCCCCN1S(=O)(=O)C(F)F.
What is the InChIKey of 1-(difluoromethylsulfonyl)-2-isocyanatoazepane?
The InChIKey is OTCLZGVFDQTHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O3S/c9-8(10)16(14,15)12-5-3-1-2-4-7(12)11-6-13/h7-8H,1-5H2.
What are the key properties of 1-(difluoromethylsulfonyl)-2-isocyanatoazepane?
1-(difluoromethylsulfonyl)-2-isocyanatoazepane has a molecular weight of 254.26 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)-2-isocyanatoazepane is sourced from PubChem (CID 64564453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).