1,1-difluoro-4-isocyanatobutane

C5H7F2NO — CID 84762409

IUPAC1,1-difluoro-4-isocyanatobutane
SMILESO=C=NCCCC(F)F
InChIInChI=1S/C5H7F2NO/c6-5(7)2-1-3-8-4-9/h5H,1-3H2
InChIKeyPYXHUELPDKLKIC-UHFFFAOYSA-N
MW135.11 g/mol
LogP1.37
Rot. Bonds4

About 1,1-difluoro-4-isocyanatobutane

1,1-difluoro-4-isocyanatobutane (PubChem CID 84762409) has the molecular formula C5H7F2NO and a molecular weight of 135.11 g/mol. Its IUPAC name is 1,1-difluoro-4-isocyanatobutane.

Molecular Properties

Compound Name1,1-difluoro-4-isocyanatobutane
PubChem CID84762409
Molecular FormulaC5H7F2NO
Molecular Weight135.11 g/mol
Exact Mass135.05
IUPAC Name1,1-difluoro-4-isocyanatobutane
SMILESO=C=NCCCC(F)F
InChIInChI=1S/C5H7F2NO/c6-5(7)2-1-3-8-4-9/h5H,1-3H2
InChIKeyPYXHUELPDKLKIC-UHFFFAOYSA-N
XLogP1.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-isocyanato-4-methylpentane
CID 12705326
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
2,3-difluoro-1,8-diisocyanatooctane
CID 89251387
1-isocyanato-4-(isocyanatomethyl)heptane
CID 141070671
3,4-difluoro-1-isocyanatohexane
CID 151804401
1,2,3,6-tetraisocyanatohexane
CID 91150908
1,3-diisocyanatopropane;isocyanic acid
CID 174386092
1-isocyanato-23-methyltetracosane
CID 140840712
1,1,5-triisocyanatopentane
CID 134346461
1-fluoro-6-isocyanatohexane
CID 83854345

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-isocyanatobutane?
The IUPAC name of 1,1-difluoro-4-isocyanatobutane (CID 84762409) is 1,1-difluoro-4-isocyanatobutane.
What is the SMILES notation for 1,1-difluoro-4-isocyanatobutane?
The canonical SMILES for 1,1-difluoro-4-isocyanatobutane is O=C=NCCCC(F)F.
What is the InChIKey of 1,1-difluoro-4-isocyanatobutane?
The InChIKey is PYXHUELPDKLKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO/c6-5(7)2-1-3-8-4-9/h5H,1-3H2.
What are the key properties of 1,1-difluoro-4-isocyanatobutane?
1,1-difluoro-4-isocyanatobutane has a molecular weight of 135.11 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-isocyanatobutane is sourced from PubChem (CID 84762409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).