1,3,4-trichloro-2-isocyanato-5-(trifluoromethoxy)benzene

C8HCl3F3NO2 — CID 14346022

IUPAC1,3,4-trichloro-2-isocyanato-5-(trifluoromethoxy)benzene
SMILESO=C=Nc1c(Cl)cc(OC(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C8HCl3F3NO2/c9-3-1-4(17-8(12,13)14)5(10)6(11)7(3)15-2-16/h1H
InChIKeyAHZQSECKEVWHAM-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.51
Rot. Bonds2

About 1,3,4-trichloro-2-isocyanato-5-(trifluoromethoxy)benzene

1,3,4-trichloro-2-isocyanato-5-(trifluoromethoxy)benzene (PubChem CID 14346022) has the molecular formula C8HCl3F3NO2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1,3,4-trichloro-2-isocyanato-5-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,3,4-trichloro-2-isocyanato-5-(trifluoromethoxy)benzene
PubChem CID14346022
Molecular FormulaC8HCl3F3NO2
Molecular Weight306.45 g/mol
Exact Mass304.90
IUPAC Name1,3,4-trichloro-2-isocyanato-5-(trifluoromethoxy)benzene
SMILESO=C=Nc1c(Cl)cc(OC(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C8HCl3F3NO2/c9-3-1-4(17-8(12,13)14)5(10)6(11)7(3)15-2-16/h1H
InChIKeyAHZQSECKEVWHAM-UHFFFAOYSA-N
XLogP4.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 1,3,4-trichloro-2-isocyanato-5-(trifluoromethoxy)benzene?
The IUPAC name of 1,3,4-trichloro-2-isocyanato-5-(trifluoromethoxy)benzene (CID 14346022) is 1,3,4-trichloro-2-isocyanato-5-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,3,4-trichloro-2-isocyanato-5-(trifluoromethoxy)benzene?
The canonical SMILES for 1,3,4-trichloro-2-isocyanato-5-(trifluoromethoxy)benzene is O=C=Nc1c(Cl)cc(OC(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of 1,3,4-trichloro-2-isocyanato-5-(trifluoromethoxy)benzene?
The InChIKey is AHZQSECKEVWHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HCl3F3NO2/c9-3-1-4(17-8(12,13)14)5(10)6(11)7(3)15-2-16/h1H.
What are the key properties of 1,3,4-trichloro-2-isocyanato-5-(trifluoromethoxy)benzene?
1,3,4-trichloro-2-isocyanato-5-(trifluoromethoxy)benzene has a molecular weight of 306.45 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trichloro-2-isocyanato-5-(trifluoromethoxy)benzene is sourced from PubChem (CID 14346022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).