2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene

C9H2ClF6NO — CID 71418982

IUPAC2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene
SMILESO=C=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C9H2ClF6NO/c10-7-5(9(14,15)16)1-4(8(11,12)13)2-6(7)17-3-18/h1-2H
InChIKeyJBGIAJUEBREQGI-UHFFFAOYSA-N
MW289.56 g/mol
LogP4.34
Rot. Bonds1

About 2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene

2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene (PubChem CID 71418982) has the molecular formula C9H2ClF6NO and a molecular weight of 289.56 g/mol. Its IUPAC name is 2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene
PubChem CID71418982
Molecular FormulaC9H2ClF6NO
Molecular Weight289.56 g/mol
Exact Mass288.97
IUPAC Name2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene
SMILESO=C=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C9H2ClF6NO/c10-7-5(9(14,15)16)1-4(8(11,12)13)2-6(7)17-3-18/h1-2H
InChIKeyJBGIAJUEBREQGI-UHFFFAOYSA-N
XLogP4.34
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.56
LogP ≤ 54.34
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-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene (CID 71418982) is 2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene is O=C=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene?
The InChIKey is JBGIAJUEBREQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2ClF6NO/c10-7-5(9(14,15)16)1-4(8(11,12)13)2-6(7)17-3-18/h1-2H.
What are the key properties of 2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene?
2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene has a molecular weight of 289.56 g/mol, XLogP of 4.34, 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-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 71418982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).