2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene

C8H3ClF3NO2 — CID 10399286

IUPAC2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene
SMILESO=C=Nc1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C8H3ClF3NO2/c9-6-3-5(15-8(10,11)12)1-2-7(6)13-4-14/h1-3H
InChIKeyLXGXKVLGHHEBAR-UHFFFAOYSA-N
MW237.56 g/mol
LogP3.21
Rot. Bonds2

About 2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene

2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene (PubChem CID 10399286) has the molecular formula C8H3ClF3NO2 and a molecular weight of 237.56 g/mol. Its IUPAC name is 2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene
PubChem CID10399286
Molecular FormulaC8H3ClF3NO2
Molecular Weight237.56 g/mol
Exact Mass236.98
IUPAC Name2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene
SMILESO=C=Nc1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C8H3ClF3NO2/c9-6-3-5(15-8(10,11)12)1-2-7(6)13-4-14/h1-3H
InChIKeyLXGXKVLGHHEBAR-UHFFFAOYSA-N
XLogP3.21
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.56
LogP ≤ 53.21
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 2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene?
The IUPAC name of 2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene (CID 10399286) is 2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene?
The canonical SMILES for 2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene is O=C=Nc1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene?
The InChIKey is LXGXKVLGHHEBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO2/c9-6-3-5(15-8(10,11)12)1-2-7(6)13-4-14/h1-3H.
What are the key properties of 2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene?
2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene has a molecular weight of 237.56 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 10399286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).