2-isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane

C11H17F3N2O3S — CID 83058639

IUPAC2-isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane
SMILESO=C=NC1CCCCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H17F3N2O3S/c12-11(13,14)6-4-8-20(18,19)16-7-3-1-2-5-10(16)15-9-17/h10H,1-8H2
InChIKeyFFIHYXDSPMYEEP-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.20
Rot. Bonds5

About 2-isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane

2-isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane (PubChem CID 83058639) has the molecular formula C11H17F3N2O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane.

Molecular Properties

Compound Name2-isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane
PubChem CID83058639
Molecular FormulaC11H17F3N2O3S
Molecular Weight314.33 g/mol
Exact Mass314.09
IUPAC Name2-isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane
SMILESO=C=NC1CCCCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H17F3N2O3S/c12-11(13,14)6-4-8-20(18,19)16-7-3-1-2-5-10(16)15-9-17/h10H,1-8H2
InChIKeyFFIHYXDSPMYEEP-UHFFFAOYSA-N
XLogP2.20
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.20
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 2-isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane?
The IUPAC name of 2-isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane (CID 83058639) is 2-isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane.
What is the SMILES notation for 2-isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane?
The canonical SMILES for 2-isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane is O=C=NC1CCCCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane?
The InChIKey is FFIHYXDSPMYEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3S/c12-11(13,14)6-4-8-20(18,19)16-7-3-1-2-5-10(16)15-9-17/h10H,1-8H2.
What are the key properties of 2-isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane?
2-isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane has a molecular weight of 314.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane is sourced from PubChem (CID 83058639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).