1,3-dichloro-2-isocyano-5-(trifluoromethoxy)benzene

C8H2Cl2F3NO — CID 66523958

IUPAC1,3-dichloro-2-isocyano-5-(trifluoromethoxy)benzene
SMILES[C-]#[N+]c1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C8H2Cl2F3NO/c1-14-7-5(9)2-4(3-6(7)10)15-8(11,12)13/h2-3H
InChIKeyAOWSCIHDMBDOBS-UHFFFAOYSA-N
MW256.01 g/mol
LogP4.44
Rot. Bonds1

About 1,3-dichloro-2-isocyano-5-(trifluoromethoxy)benzene

1,3-dichloro-2-isocyano-5-(trifluoromethoxy)benzene (PubChem CID 66523958) has the molecular formula C8H2Cl2F3NO and a molecular weight of 256.01 g/mol. Its IUPAC name is 1,3-dichloro-2-isocyano-5-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-isocyano-5-(trifluoromethoxy)benzene
PubChem CID66523958
Molecular FormulaC8H2Cl2F3NO
Molecular Weight256.01 g/mol
Exact Mass254.95
IUPAC Name1,3-dichloro-2-isocyano-5-(trifluoromethoxy)benzene
SMILES[C-]#[N+]c1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C8H2Cl2F3NO/c1-14-7-5(9)2-4(3-6(7)10)15-8(11,12)13/h2-3H
InChIKeyAOWSCIHDMBDOBS-UHFFFAOYSA-N
XLogP4.44
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.01
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-isocyano-5-(trifluoromethoxy)benzene?
The IUPAC name of 1,3-dichloro-2-isocyano-5-(trifluoromethoxy)benzene (CID 66523958) is 1,3-dichloro-2-isocyano-5-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,3-dichloro-2-isocyano-5-(trifluoromethoxy)benzene?
The canonical SMILES for 1,3-dichloro-2-isocyano-5-(trifluoromethoxy)benzene is [C-]#[N+]c1c(Cl)cc(OC(F)(F)F)cc1Cl.
What is the InChIKey of 1,3-dichloro-2-isocyano-5-(trifluoromethoxy)benzene?
The InChIKey is AOWSCIHDMBDOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2F3NO/c1-14-7-5(9)2-4(3-6(7)10)15-8(11,12)13/h2-3H.
What are the key properties of 1,3-dichloro-2-isocyano-5-(trifluoromethoxy)benzene?
1,3-dichloro-2-isocyano-5-(trifluoromethoxy)benzene has a molecular weight of 256.01 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-isocyano-5-(trifluoromethoxy)benzene is sourced from PubChem (CID 66523958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).