3-isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol

C13H12F3NO2 — CID 115050513

IUPAC3-isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol
SMILESCC1(O)CC(N=C=O)(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H12F3NO2/c1-11(19)6-12(7-11,17-8-18)9-3-2-4-10(5-9)13(14,15)16/h2-5,19H,6-7H2,1H3
InChIKeyVJFNWUDXIVVIDN-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.78
Rot. Bonds2

About 3-isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol

3-isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol (PubChem CID 115050513) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol
PubChem CID115050513
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name3-isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol
SMILESCC1(O)CC(N=C=O)(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H12F3NO2/c1-11(19)6-12(7-11,17-8-18)9-3-2-4-10(5-9)13(14,15)16/h2-5,19H,6-7H2,1H3
InChIKeyVJFNWUDXIVVIDN-UHFFFAOYSA-N
XLogP2.78
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
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 3-isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol?
The IUPAC name of 3-isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol (CID 115050513) is 3-isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol.
What is the SMILES notation for 3-isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol?
The canonical SMILES for 3-isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol is CC1(O)CC(N=C=O)(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol?
The InChIKey is VJFNWUDXIVVIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-11(19)6-12(7-11,17-8-18)9-3-2-4-10(5-9)13(14,15)16/h2-5,19H,6-7H2,1H3.
What are the key properties of 3-isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol?
3-isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol has a molecular weight of 271.24 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol is sourced from PubChem (CID 115050513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).