2-(4-isocyanato-2-methylphenoxy)-4-(trifluoromethyl)thiophene

C13H8F3NO2S — CID 88604849

IUPAC2-(4-isocyanato-2-methylphenoxy)-4-(trifluoromethyl)thiophene
SMILESCc1cc(N=C=O)ccc1Oc1cc(C(F)(F)F)cs1
InChIInChI=1S/C13H8F3NO2S/c1-8-4-10(17-7-18)2-3-11(8)19-12-5-9(6-20-12)13(14,15)16/h2-6H,1H3
InChIKeyKEJKOKDRYYKSSH-UHFFFAOYSA-N
MW299.27 g/mol
LogP4.83
Rot. Bonds3

About 2-(4-isocyanato-2-methylphenoxy)-4-(trifluoromethyl)thiophene

2-(4-isocyanato-2-methylphenoxy)-4-(trifluoromethyl)thiophene (PubChem CID 88604849) has the molecular formula C13H8F3NO2S and a molecular weight of 299.27 g/mol. Its IUPAC name is 2-(4-isocyanato-2-methylphenoxy)-4-(trifluoromethyl)thiophene.

Molecular Properties

Compound Name2-(4-isocyanato-2-methylphenoxy)-4-(trifluoromethyl)thiophene
PubChem CID88604849
Molecular FormulaC13H8F3NO2S
Molecular Weight299.27 g/mol
Exact Mass299.02
IUPAC Name2-(4-isocyanato-2-methylphenoxy)-4-(trifluoromethyl)thiophene
SMILESCc1cc(N=C=O)ccc1Oc1cc(C(F)(F)F)cs1
InChIInChI=1S/C13H8F3NO2S/c1-8-4-10(17-7-18)2-3-11(8)19-12-5-9(6-20-12)13(14,15)16/h2-6H,1H3
InChIKeyKEJKOKDRYYKSSH-UHFFFAOYSA-N
XLogP4.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-isocyanato-2-methylphenoxy)-4-(trifluoromethyl)thiophene?
The IUPAC name of 2-(4-isocyanato-2-methylphenoxy)-4-(trifluoromethyl)thiophene (CID 88604849) is 2-(4-isocyanato-2-methylphenoxy)-4-(trifluoromethyl)thiophene.
What is the SMILES notation for 2-(4-isocyanato-2-methylphenoxy)-4-(trifluoromethyl)thiophene?
The canonical SMILES for 2-(4-isocyanato-2-methylphenoxy)-4-(trifluoromethyl)thiophene is Cc1cc(N=C=O)ccc1Oc1cc(C(F)(F)F)cs1.
What is the InChIKey of 2-(4-isocyanato-2-methylphenoxy)-4-(trifluoromethyl)thiophene?
The InChIKey is KEJKOKDRYYKSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2S/c1-8-4-10(17-7-18)2-3-11(8)19-12-5-9(6-20-12)13(14,15)16/h2-6H,1H3.
What are the key properties of 2-(4-isocyanato-2-methylphenoxy)-4-(trifluoromethyl)thiophene?
2-(4-isocyanato-2-methylphenoxy)-4-(trifluoromethyl)thiophene has a molecular weight of 299.27 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanato-2-methylphenoxy)-4-(trifluoromethyl)thiophene is sourced from PubChem (CID 88604849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).