1-(2-isocyanatopropan-2-yl)-3-(trifluoromethyl)benzene

C11H10F3NO — CID 21329853

IUPAC1-(2-isocyanatopropan-2-yl)-3-(trifluoromethyl)benzene
SMILESCC(C)(N=C=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO/c1-10(2,15-7-16)8-4-3-5-9(6-8)11(12,13)14/h3-6H,1-2H3
InChIKeyCWZUJAGZEOEJQL-UHFFFAOYSA-N
MW229.20 g/mol
LogP3.28
Rot. Bonds2

About 1-(2-isocyanatopropan-2-yl)-3-(trifluoromethyl)benzene

1-(2-isocyanatopropan-2-yl)-3-(trifluoromethyl)benzene (PubChem CID 21329853) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 1-(2-isocyanatopropan-2-yl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-isocyanatopropan-2-yl)-3-(trifluoromethyl)benzene
PubChem CID21329853
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name1-(2-isocyanatopropan-2-yl)-3-(trifluoromethyl)benzene
SMILESCC(C)(N=C=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO/c1-10(2,15-7-16)8-4-3-5-9(6-8)11(12,13)14/h3-6H,1-2H3
InChIKeyCWZUJAGZEOEJQL-UHFFFAOYSA-N
XLogP3.28
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 53.28
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 1-(2-isocyanatopropan-2-yl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-isocyanatopropan-2-yl)-3-(trifluoromethyl)benzene (CID 21329853) is 1-(2-isocyanatopropan-2-yl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-isocyanatopropan-2-yl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-isocyanatopropan-2-yl)-3-(trifluoromethyl)benzene is CC(C)(N=C=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-isocyanatopropan-2-yl)-3-(trifluoromethyl)benzene?
The InChIKey is CWZUJAGZEOEJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO/c1-10(2,15-7-16)8-4-3-5-9(6-8)11(12,13)14/h3-6H,1-2H3.
What are the key properties of 1-(2-isocyanatopropan-2-yl)-3-(trifluoromethyl)benzene?
1-(2-isocyanatopropan-2-yl)-3-(trifluoromethyl)benzene has a molecular weight of 229.20 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatopropan-2-yl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 21329853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).