1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene

C13H12F3NO2 — CID 117430569

IUPAC1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
SMILESCOc1c(C(F)F)cc(F)cc1C1(N=C=O)CCC1
InChIInChI=1S/C13H12F3NO2/c1-19-11-9(12(15)16)5-8(14)6-10(11)13(17-7-18)3-2-4-13/h5-6,12H,2-4H2,1H3
InChIKeyLIUDWVASHVOMIK-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.49
Rot. Bonds4

About 1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene

1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene (PubChem CID 117430569) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
PubChem CID117430569
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
SMILESCOc1c(C(F)F)cc(F)cc1C1(N=C=O)CCC1
InChIInChI=1S/C13H12F3NO2/c1-19-11-9(12(15)16)5-8(14)6-10(11)13(17-7-18)3-2-4-13/h5-6,12H,2-4H2,1H3
InChIKeyLIUDWVASHVOMIK-UHFFFAOYSA-N
XLogP3.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.49
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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Related Compounds

1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene
CID 117385272
5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene
CID 117451556
1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117421277
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 117486934
1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene
CID 117419254
5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene
CID 117477025
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene
CID 117315387
4-fluoro-2-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117315395
2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene
CID 117426441

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene?
The IUPAC name of 1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene (CID 117430569) is 1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene.
What is the SMILES notation for 1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene?
The canonical SMILES for 1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene is COc1c(C(F)F)cc(F)cc1C1(N=C=O)CCC1.
What is the InChIKey of 1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene?
The InChIKey is LIUDWVASHVOMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-19-11-9(12(15)16)5-8(14)6-10(11)13(17-7-18)3-2-4-13/h5-6,12H,2-4H2,1H3.
What are the key properties of 1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene?
1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene has a molecular weight of 271.24 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene is sourced from PubChem (CID 117430569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).