2-isocyanato-2-methyl-4-(trifluoromethyl)-1,3-dihydroindene

C12H10F3NO — CID 115044051

IUPAC2-isocyanato-2-methyl-4-(trifluoromethyl)-1,3-dihydroindene
SMILESCC1(N=C=O)Cc2cccc(C(F)(F)F)c2C1
InChIInChI=1S/C12H10F3NO/c1-11(16-7-17)5-8-3-2-4-10(9(8)6-11)12(13,14)15/h2-4H,5-6H2,1H3
InChIKeyUCBOTDKGJQZTCE-UHFFFAOYSA-N
MW241.21 g/mol
LogP2.90
Rot. Bonds1

About 2-isocyanato-2-methyl-4-(trifluoromethyl)-1,3-dihydroindene

2-isocyanato-2-methyl-4-(trifluoromethyl)-1,3-dihydroindene (PubChem CID 115044051) has the molecular formula C12H10F3NO and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-isocyanato-2-methyl-4-(trifluoromethyl)-1,3-dihydroindene.

Molecular Properties

Compound Name2-isocyanato-2-methyl-4-(trifluoromethyl)-1,3-dihydroindene
PubChem CID115044051
Molecular FormulaC12H10F3NO
Molecular Weight241.21 g/mol
Exact Mass241.07
IUPAC Name2-isocyanato-2-methyl-4-(trifluoromethyl)-1,3-dihydroindene
SMILESCC1(N=C=O)Cc2cccc(C(F)(F)F)c2C1
InChIInChI=1S/C12H10F3NO/c1-11(16-7-17)5-8-3-2-4-10(9(8)6-11)12(13,14)15/h2-4H,5-6H2,1H3
InChIKeyUCBOTDKGJQZTCE-UHFFFAOYSA-N
XLogP2.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 52.90
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-isocyanato-2-methyl-4-(trifluoromethyl)-1,3-dihydroindene?
The IUPAC name of 2-isocyanato-2-methyl-4-(trifluoromethyl)-1,3-dihydroindene (CID 115044051) is 2-isocyanato-2-methyl-4-(trifluoromethyl)-1,3-dihydroindene.
What is the SMILES notation for 2-isocyanato-2-methyl-4-(trifluoromethyl)-1,3-dihydroindene?
The canonical SMILES for 2-isocyanato-2-methyl-4-(trifluoromethyl)-1,3-dihydroindene is CC1(N=C=O)Cc2cccc(C(F)(F)F)c2C1.
What is the InChIKey of 2-isocyanato-2-methyl-4-(trifluoromethyl)-1,3-dihydroindene?
The InChIKey is UCBOTDKGJQZTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO/c1-11(16-7-17)5-8-3-2-4-10(9(8)6-11)12(13,14)15/h2-4H,5-6H2,1H3.
What are the key properties of 2-isocyanato-2-methyl-4-(trifluoromethyl)-1,3-dihydroindene?
2-isocyanato-2-methyl-4-(trifluoromethyl)-1,3-dihydroindene has a molecular weight of 241.21 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2-methyl-4-(trifluoromethyl)-1,3-dihydroindene is sourced from PubChem (CID 115044051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).