4-(2,2-dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene

C9H4Cl2F3NO2 — CID 14823071

IUPAC4-(2,2-dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene
SMILESO=C=Nc1ccc(OC(F)(F)C(Cl)Cl)cc1F
InChIInChI=1S/C9H4Cl2F3NO2/c10-8(11)9(13,14)17-5-1-2-7(15-4-16)6(12)3-5/h1-3,8H
InChIKeyBIPQVTNNPWLCOP-UHFFFAOYSA-N
MW286.04 g/mol
LogP3.57
Rot. Bonds4

About 4-(2,2-dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene

4-(2,2-dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene (PubChem CID 14823071) has the molecular formula C9H4Cl2F3NO2 and a molecular weight of 286.04 g/mol. Its IUPAC name is 4-(2,2-dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene.

Molecular Properties

Compound Name4-(2,2-dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene
PubChem CID14823071
Molecular FormulaC9H4Cl2F3NO2
Molecular Weight286.04 g/mol
Exact Mass284.96
IUPAC Name4-(2,2-dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene
SMILESO=C=Nc1ccc(OC(F)(F)C(Cl)Cl)cc1F
InChIInChI=1S/C9H4Cl2F3NO2/c10-8(11)9(13,14)17-5-1-2-7(15-4-16)6(12)3-5/h1-3,8H
InChIKeyBIPQVTNNPWLCOP-UHFFFAOYSA-N
XLogP3.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.04
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 4-(2,2-dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene?
The IUPAC name of 4-(2,2-dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene (CID 14823071) is 4-(2,2-dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene.
What is the SMILES notation for 4-(2,2-dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene?
The canonical SMILES for 4-(2,2-dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene is O=C=Nc1ccc(OC(F)(F)C(Cl)Cl)cc1F.
What is the InChIKey of 4-(2,2-dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene?
The InChIKey is BIPQVTNNPWLCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F3NO2/c10-8(11)9(13,14)17-5-1-2-7(15-4-16)6(12)3-5/h1-3,8H.
What are the key properties of 4-(2,2-dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene?
4-(2,2-dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene has a molecular weight of 286.04 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene is sourced from PubChem (CID 14823071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).