1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene

C12H8F5NO — CID 115051204

IUPAC1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene
SMILESO=C=NC1(c2cccc(C(F)(F)F)c2)CC(F)(F)C1
InChIInChI=1S/C12H8F5NO/c13-11(14)5-10(6-11,18-7-19)8-2-1-3-9(4-8)12(15,16)17/h1-4H,5-6H2
InChIKeyHPXPVBIWIWXFPG-UHFFFAOYSA-N
MW277.19 g/mol
LogP3.67
Rot. Bonds2

About 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene

1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene (PubChem CID 115051204) has the molecular formula C12H8F5NO and a molecular weight of 277.19 g/mol. Its IUPAC name is 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene
PubChem CID115051204
Molecular FormulaC12H8F5NO
Molecular Weight277.19 g/mol
Exact Mass277.05
IUPAC Name1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene
SMILESO=C=NC1(c2cccc(C(F)(F)F)c2)CC(F)(F)C1
InChIInChI=1S/C12H8F5NO/c13-11(14)5-10(6-11,18-7-19)8-2-1-3-9(4-8)12(15,16)17/h1-4H,5-6H2
InChIKeyHPXPVBIWIWXFPG-UHFFFAOYSA-N
XLogP3.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.67
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-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene (CID 115051204) is 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene is O=C=NC1(c2cccc(C(F)(F)F)c2)CC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene?
The InChIKey is HPXPVBIWIWXFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5NO/c13-11(14)5-10(6-11,18-7-19)8-2-1-3-9(4-8)12(15,16)17/h1-4H,5-6H2.
What are the key properties of 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene?
1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene has a molecular weight of 277.19 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 115051204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).