4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol

C12H11ClFNO3 — CID 117431843

IUPAC4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol
SMILESCOc1c(Cl)cc(C2(N=C=O)CCC2)c(O)c1F
InChIInChI=1S/C12H11ClFNO3/c1-18-11-8(13)5-7(10(17)9(11)14)12(15-6-16)3-2-4-12/h5,17H,2-4H2,1H3
InChIKeyDGALCZJMDXQAFM-UHFFFAOYSA-N
MW271.67 g/mol
LogP2.91
Rot. Bonds3

About 4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol

4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol (PubChem CID 117431843) has the molecular formula C12H11ClFNO3 and a molecular weight of 271.67 g/mol. Its IUPAC name is 4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol.

Molecular Properties

Compound Name4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol
PubChem CID117431843
Molecular FormulaC12H11ClFNO3
Molecular Weight271.67 g/mol
Exact Mass271.04
IUPAC Name4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol
SMILESCOc1c(Cl)cc(C2(N=C=O)CCC2)c(O)c1F
InChIInChI=1S/C12H11ClFNO3/c1-18-11-8(13)5-7(10(17)9(11)14)12(15-6-16)3-2-4-12/h5,17H,2-4H2,1H3
InChIKeyDGALCZJMDXQAFM-UHFFFAOYSA-N
XLogP2.91
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol
CID 117422804
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol
CID 117431844
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485983
4-fluoro-2-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117315395
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117392050

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol?
The IUPAC name of 4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol (CID 117431843) is 4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol.
What is the SMILES notation for 4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol?
The canonical SMILES for 4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol is COc1c(Cl)cc(C2(N=C=O)CCC2)c(O)c1F.
What is the InChIKey of 4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol?
The InChIKey is DGALCZJMDXQAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO3/c1-18-11-8(13)5-7(10(17)9(11)14)12(15-6-16)3-2-4-12/h5,17H,2-4H2,1H3.
What are the key properties of 4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol?
4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol has a molecular weight of 271.67 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol is sourced from PubChem (CID 117431843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).