3-isocyanato-1-(trifluoromethyl)cyclohexa-1,3-diene

C8H6F3NO — CID 162543801

IUPAC3-isocyanato-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESO=C=NC1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C8H6F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h3-4H,1-2H2
InChIKeyDPIPEHFEFZOTPY-UHFFFAOYSA-N
MW189.14 g/mol
LogP2.49
Rot. Bonds1

About 3-isocyanato-1-(trifluoromethyl)cyclohexa-1,3-diene

3-isocyanato-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 162543801) has the molecular formula C8H6F3NO and a molecular weight of 189.14 g/mol. Its IUPAC name is 3-isocyanato-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-isocyanato-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID162543801
Molecular FormulaC8H6F3NO
Molecular Weight189.14 g/mol
Exact Mass189.04
IUPAC Name3-isocyanato-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESO=C=NC1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C8H6F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h3-4H,1-2H2
InChIKeyDPIPEHFEFZOTPY-UHFFFAOYSA-N
XLogP2.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 52.49
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 3-isocyanato-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 3-isocyanato-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 162543801) is 3-isocyanato-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-isocyanato-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-isocyanato-1-(trifluoromethyl)cyclohexa-1,3-diene is O=C=NC1=CCCC(C(F)(F)F)=C1.
What is the InChIKey of 3-isocyanato-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is DPIPEHFEFZOTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h3-4H,1-2H2.
What are the key properties of 3-isocyanato-1-(trifluoromethyl)cyclohexa-1,3-diene?
3-isocyanato-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 189.14 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 162543801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).