2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane

C12H13F3N4O4 — CID 160860673

IUPAC2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane
SMILESO=C=NCC(F)C(F)CN=C=O.O=C=NCCC(F)CN=C=O
InChIInChI=1S/C6H6F2N2O2.C6H7FN2O2/c7-5(1-9-3-11)6(8)2-10-4-12;7-6(3-9-5-11)1-2-8-4-10/h5-6H,1-2H2;6H,1-3H2
InChIKeySKLBAIDYDMECPG-UHFFFAOYSA-N
MW334.25 g/mol
LogP0.72
Rot. Bonds10

About 2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane

2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane (PubChem CID 160860673) has the molecular formula C12H13F3N4O4 and a molecular weight of 334.25 g/mol. Its IUPAC name is 2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane.

Molecular Properties

Compound Name2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane
PubChem CID160860673
Molecular FormulaC12H13F3N4O4
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC Name2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane
SMILESO=C=NCC(F)C(F)CN=C=O.O=C=NCCC(F)CN=C=O
InChIInChI=1S/C6H6F2N2O2.C6H7FN2O2/c7-5(1-9-3-11)6(8)2-10-4-12;7-6(3-9-5-11)1-2-8-4-10/h5-6H,1-2H2;6H,1-3H2
InChIKeySKLBAIDYDMECPG-UHFFFAOYSA-N
XLogP0.72
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1,8-diisocyanatooctane
CID 89251387
2-fluoro-1-isocyanato-3-methylbutane
CID 84762307
3,4-difluoro-1-isocyanatohexane
CID 151804401
4-isocyanato-2-(isocyanatomethyl)butanenitrile
CID 102249720
2-fluoro-1-isocyanato-4-methylpentane
CID 84762891
1,1-difluoro-4-isocyanatobutane
CID 84762409
(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane
CID 98048489
3-ethyl-1,5-diisocyanatopentane
CID 18990756
1,3-diisocyanatopropane-1-thiol
CID 57115896
1,3-diisocyanatobutane
CID 22019922
1,2,3,6-tetraisocyanatohexane
CID 91150908
1,2-diisocyanatoethane;hydrazine
CID 155127889

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane?
The IUPAC name of 2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane (CID 160860673) is 2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane.
What is the SMILES notation for 2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane?
The canonical SMILES for 2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane is O=C=NCC(F)C(F)CN=C=O.O=C=NCCC(F)CN=C=O.
What is the InChIKey of 2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane?
The InChIKey is SKLBAIDYDMECPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2.C6H7FN2O2/c7-5(1-9-3-11)6(8)2-10-4-12;7-6(3-9-5-11)1-2-8-4-10/h5-6H,1-2H2;6H,1-3H2.
What are the key properties of 2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane?
2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane has a molecular weight of 334.25 g/mol, XLogP of 0.72, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane is sourced from PubChem (CID 160860673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).