1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene

C10H3Cl2F6NO2 — CID 10926270

IUPAC1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene
SMILESO=C=Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl
InChIInChI=1S/C10H3Cl2F6NO2/c11-4-2-7(5(12)1-6(4)19-3-20)21-10(17,18)8(13)9(14,15)16/h1-2,8H
InChIKeyBTVPEVSSXDVLFO-UHFFFAOYSA-N
MW354.03 g/mol
LogP4.83
Rot. Bonds4

About 1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene

1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene (PubChem CID 10926270) has the molecular formula C10H3Cl2F6NO2 and a molecular weight of 354.03 g/mol. Its IUPAC name is 1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene.

Molecular Properties

Compound Name1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene
PubChem CID10926270
Molecular FormulaC10H3Cl2F6NO2
Molecular Weight354.03 g/mol
Exact Mass352.94
IUPAC Name1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene
SMILESO=C=Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl
InChIInChI=1S/C10H3Cl2F6NO2/c11-4-2-7(5(12)1-6(4)19-3-20)21-10(17,18)8(13)9(14,15)16/h1-2,8H
InChIKeyBTVPEVSSXDVLFO-UHFFFAOYSA-N
XLogP4.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.03
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene?
The IUPAC name of 1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene (CID 10926270) is 1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene.
What is the SMILES notation for 1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene?
The canonical SMILES for 1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene is O=C=Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl.
What is the InChIKey of 1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene?
The InChIKey is BTVPEVSSXDVLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3Cl2F6NO2/c11-4-2-7(5(12)1-6(4)19-3-20)21-10(17,18)8(13)9(14,15)16/h1-2,8H.
What are the key properties of 1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene?
1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene has a molecular weight of 354.03 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene is sourced from PubChem (CID 10926270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).