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

C8H3ClF3NO — CID 5102533

IUPAC2-chloro-1-isocyanato-4-(trifluoromethyl)benzene
SMILESO=C=Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H3ClF3NO/c9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h1-3H
InChIKeyNEURYOYRKPFLKH-UHFFFAOYSA-N
MW221.57 g/mol
LogP3.33
Rot. Bonds1

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

2-chloro-1-isocyanato-4-(trifluoromethyl)benzene (PubChem CID 5102533) has the molecular formula C8H3ClF3NO and a molecular weight of 221.57 g/mol. Its IUPAC name is 2-chloro-1-isocyanato-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-isocyanato-4-(trifluoromethyl)benzene
PubChem CID5102533
Molecular FormulaC8H3ClF3NO
Molecular Weight221.57 g/mol
Exact Mass220.99
IUPAC Name2-chloro-1-isocyanato-4-(trifluoromethyl)benzene
SMILESO=C=Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H3ClF3NO/c9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h1-3H
InChIKeyNEURYOYRKPFLKH-UHFFFAOYSA-N
XLogP3.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.57
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-isocyanato-4-(trifluoromethyl)benzene (CID 5102533) is 2-chloro-1-isocyanato-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-isocyanato-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-isocyanato-4-(trifluoromethyl)benzene is O=C=Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-1-isocyanato-4-(trifluoromethyl)benzene?
The InChIKey is NEURYOYRKPFLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO/c9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h1-3H.
What are the key properties of 2-chloro-1-isocyanato-4-(trifluoromethyl)benzene?
2-chloro-1-isocyanato-4-(trifluoromethyl)benzene has a molecular weight of 221.57 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-isocyanato-4-(trifluoromethyl)benzene is sourced from PubChem (CID 5102533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).