1-isocyanato-4-(trifluoromethoxy)butane

C6H8F3NO2 — CID 91926873

IUPAC1-isocyanato-4-(trifluoromethoxy)butane
SMILESO=C=NCCCCOC(F)(F)F
InChIInChI=1S/C6H8F3NO2/c7-6(8,9)12-4-2-1-3-10-5-11/h1-4H2
InChIKeyVITRHCSUONFNPH-UHFFFAOYSA-N
MW183.13 g/mol
LogP1.64
Rot. Bonds5

About 1-isocyanato-4-(trifluoromethoxy)butane

1-isocyanato-4-(trifluoromethoxy)butane (PubChem CID 91926873) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is 1-isocyanato-4-(trifluoromethoxy)butane.

Molecular Properties

Compound Name1-isocyanato-4-(trifluoromethoxy)butane
PubChem CID91926873
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name1-isocyanato-4-(trifluoromethoxy)butane
SMILESO=C=NCCCCOC(F)(F)F
InChIInChI=1S/C6H8F3NO2/c7-6(8,9)12-4-2-1-3-10-5-11/h1-4H2
InChIKeyVITRHCSUONFNPH-UHFFFAOYSA-N
XLogP1.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-isocyanato-4-(trifluoromethoxy)butane?
The IUPAC name of 1-isocyanato-4-(trifluoromethoxy)butane (CID 91926873) is 1-isocyanato-4-(trifluoromethoxy)butane.
What is the SMILES notation for 1-isocyanato-4-(trifluoromethoxy)butane?
The canonical SMILES for 1-isocyanato-4-(trifluoromethoxy)butane is O=C=NCCCCOC(F)(F)F.
What is the InChIKey of 1-isocyanato-4-(trifluoromethoxy)butane?
The InChIKey is VITRHCSUONFNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO2/c7-6(8,9)12-4-2-1-3-10-5-11/h1-4H2.
What are the key properties of 1-isocyanato-4-(trifluoromethoxy)butane?
1-isocyanato-4-(trifluoromethoxy)butane has a molecular weight of 183.13 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(trifluoromethoxy)butane is sourced from PubChem (CID 91926873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).