(1,1,1-trifluoro-4-isocyanatobutan-2-yl)oxymethylbenzene

C12H12F3NO2 — CID 135203233

IUPAC(1,1,1-trifluoro-4-isocyanatobutan-2-yl)oxymethylbenzene
SMILESO=C=NCCC(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)11(6-7-16-9-17)18-8-10-4-2-1-3-5-10/h1-5,11H,6-8H2
InChIKeySNMUQJBMCWDRIB-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.86
Rot. Bonds6

About (1,1,1-trifluoro-4-isocyanatobutan-2-yl)oxymethylbenzene

(1,1,1-trifluoro-4-isocyanatobutan-2-yl)oxymethylbenzene (PubChem CID 135203233) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is (1,1,1-trifluoro-4-isocyanatobutan-2-yl)oxymethylbenzene.

Molecular Properties

Compound Name(1,1,1-trifluoro-4-isocyanatobutan-2-yl)oxymethylbenzene
PubChem CID135203233
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name(1,1,1-trifluoro-4-isocyanatobutan-2-yl)oxymethylbenzene
SMILESO=C=NCCC(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)11(6-7-16-9-17)18-8-10-4-2-1-3-5-10/h1-5,11H,6-8H2
InChIKeySNMUQJBMCWDRIB-UHFFFAOYSA-N
XLogP2.86
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1,1,1-trifluoro-4-isocyanatobutan-2-yl)oxymethylbenzene?
The IUPAC name of (1,1,1-trifluoro-4-isocyanatobutan-2-yl)oxymethylbenzene (CID 135203233) is (1,1,1-trifluoro-4-isocyanatobutan-2-yl)oxymethylbenzene.
What is the SMILES notation for (1,1,1-trifluoro-4-isocyanatobutan-2-yl)oxymethylbenzene?
The canonical SMILES for (1,1,1-trifluoro-4-isocyanatobutan-2-yl)oxymethylbenzene is O=C=NCCC(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-4-isocyanatobutan-2-yl)oxymethylbenzene?
The InChIKey is SNMUQJBMCWDRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)11(6-7-16-9-17)18-8-10-4-2-1-3-5-10/h1-5,11H,6-8H2.
What are the key properties of (1,1,1-trifluoro-4-isocyanatobutan-2-yl)oxymethylbenzene?
(1,1,1-trifluoro-4-isocyanatobutan-2-yl)oxymethylbenzene has a molecular weight of 259.23 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-4-isocyanatobutan-2-yl)oxymethylbenzene is sourced from PubChem (CID 135203233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).