1,1-difluoro-2-isocyanato-2-methylpropane

C5H7F2NO — CID 84762408

IUPAC1,1-difluoro-2-isocyanato-2-methylpropane
SMILESCC(C)(N=C=O)C(F)F
InChIInChI=1S/C5H7F2NO/c1-5(2,4(6)7)8-3-9/h4H,1-2H3
InChIKeyWPKJPPJUMKQVGL-UHFFFAOYSA-N
MW135.11 g/mol
LogP1.37
Rot. Bonds2

About 1,1-difluoro-2-isocyanato-2-methylpropane

1,1-difluoro-2-isocyanato-2-methylpropane (PubChem CID 84762408) has the molecular formula C5H7F2NO and a molecular weight of 135.11 g/mol. Its IUPAC name is 1,1-difluoro-2-isocyanato-2-methylpropane.

Molecular Properties

Compound Name1,1-difluoro-2-isocyanato-2-methylpropane
PubChem CID84762408
Molecular FormulaC5H7F2NO
Molecular Weight135.11 g/mol
Exact Mass135.05
IUPAC Name1,1-difluoro-2-isocyanato-2-methylpropane
SMILESCC(C)(N=C=O)C(F)F
InChIInChI=1S/C5H7F2NO/c1-5(2,4(6)7)8-3-9/h4H,1-2H3
InChIKeyWPKJPPJUMKQVGL-UHFFFAOYSA-N
XLogP1.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.11
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane
CID 54050968
1,6-diisocyanato-5,6-dimethylheptane
CID 3033881
(5R)-1,6-diisocyanato-5,6-dimethylheptane
CID 98466871
1,1,2-trifluoro-1-isocyanatoethane
CID 87096803
2-chloro-2-isocyanato-3,3-dimethylbutane
CID 134871631
1,8-diisocyanato-7,8-dimethylnonane
CID 89251457
1,1-difluoro-1-isocyanato-2-methoxyethane
CID 117273778
3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane
CID 20528071
1-bromo-2-isocyanato-2-methylpropane
CID 14448838
1,1,5,5-tetrafluoro-1,5-diisocyanatopentane
CID 87981887
1,1-difluoro-1-isocyanato-4-methylpentane
CID 105432009
azane;2,2-dimethylpropane;fluoroform
CID 174921976

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-isocyanato-2-methylpropane?
The IUPAC name of 1,1-difluoro-2-isocyanato-2-methylpropane (CID 84762408) is 1,1-difluoro-2-isocyanato-2-methylpropane.
What is the SMILES notation for 1,1-difluoro-2-isocyanato-2-methylpropane?
The canonical SMILES for 1,1-difluoro-2-isocyanato-2-methylpropane is CC(C)(N=C=O)C(F)F.
What is the InChIKey of 1,1-difluoro-2-isocyanato-2-methylpropane?
The InChIKey is WPKJPPJUMKQVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO/c1-5(2,4(6)7)8-3-9/h4H,1-2H3.
What are the key properties of 1,1-difluoro-2-isocyanato-2-methylpropane?
1,1-difluoro-2-isocyanato-2-methylpropane has a molecular weight of 135.11 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-isocyanato-2-methylpropane is sourced from PubChem (CID 84762408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).