1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene

C13H11F4NO — CID 115050747

IUPAC1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene
SMILESCC1(F)CC(N=C=O)(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H11F4NO/c1-11(14)6-12(7-11,18-8-19)9-3-2-4-10(5-9)13(15,16)17/h2-5H,6-7H2,1H3
InChIKeyQDXGDXPDPHBAFO-UHFFFAOYSA-N
MW273.23 g/mol
LogP3.76
Rot. Bonds2

About 1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene

1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene (PubChem CID 115050747) has the molecular formula C13H11F4NO and a molecular weight of 273.23 g/mol. Its IUPAC name is 1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene
PubChem CID115050747
Molecular FormulaC13H11F4NO
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene
SMILESCC1(F)CC(N=C=O)(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H11F4NO/c1-11(14)6-12(7-11,18-8-19)9-3-2-4-10(5-9)13(15,16)17/h2-5H,6-7H2,1H3
InChIKeyQDXGDXPDPHBAFO-UHFFFAOYSA-N
XLogP3.76
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 53.76
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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Related Compounds

1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene
CID 115051204
1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 83412563
1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene
CID 115035938
1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene
CID 117112470
2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
CID 117112521
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene
CID 117112987
4-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 63156452
1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117346277
4-methyl-4-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 64666853
1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene
CID 117112581
cis-(1S,2R)-2-methyl-2-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 94419814
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]cyclopentan-1-amine
CID 80705627

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene (CID 115050747) is 1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene is CC1(F)CC(N=C=O)(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene?
The InChIKey is QDXGDXPDPHBAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO/c1-11(14)6-12(7-11,18-8-19)9-3-2-4-10(5-9)13(15,16)17/h2-5H,6-7H2,1H3.
What are the key properties of 1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene?
1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene has a molecular weight of 273.23 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 115050747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).