4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol

C12H12FNO2 — CID 117315380

IUPAC4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol
SMILESCc1cc(O)cc(C2(N=C=O)CCC2)c1F
InChIInChI=1S/C12H12FNO2/c1-8-5-9(16)6-10(11(8)13)12(14-7-15)3-2-4-12/h5-6,16H,2-4H2,1H3
InChIKeyPEFJKWMAWOADNG-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.55
Rot. Bonds2

About 4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol

4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol (PubChem CID 117315380) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol.

Molecular Properties

Compound Name4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol
PubChem CID117315380
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol
SMILESCc1cc(O)cc(C2(N=C=O)CCC2)c1F
InChIInChI=1S/C12H12FNO2/c1-8-5-9(16)6-10(11(8)13)12(14-7-15)3-2-4-12/h5-6,16H,2-4H2,1H3
InChIKeyPEFJKWMAWOADNG-UHFFFAOYSA-N
XLogP2.55
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.55
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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Related Compounds

3-(1-Aminocyclopropyl)-2-fluorophenol
CID 84731668
5-(1-Aminocyclopropyl)-2-fluorophenol
CID 55297585
3-(1-Aminocyclopropyl)-4-fluorophenol
CID 84731672
5-(2-Aminopropan-2-yl)-3-fluoro-2-methylphenol
CID 84769076
5-(2-Aminopropan-2-yl)-2-fluoro-4-methylphenol
CID 84769077
5-(2-Aminopropan-2-yl)-4-fluoro-2-methylphenol
CID 84769078
3-(2-Aminopropan-2-yl)-2,4-difluorophenol
CID 84770298
5-Fluoro-2-(1-isocyanatocyclopropyl)phenol
CID 84772575
2-Fluoro-5-(1-isocyanatocyclopropyl)phenol
CID 84772576
3-(2-Fluoro-1-isocyano-2-methylpropyl)phenol
CID 84772700
5-(1-Aminocyclopentyl)-2-fluorophenol
CID 84773495
3-Fluoro-2-(1-isocyanatocyclopropyl)-4-methylphenol
CID 84779380

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol?
The IUPAC name of 4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol (CID 117315380) is 4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol.
What is the SMILES notation for 4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol?
The canonical SMILES for 4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol is Cc1cc(O)cc(C2(N=C=O)CCC2)c1F.
What is the InChIKey of 4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol?
The InChIKey is PEFJKWMAWOADNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-8-5-9(16)6-10(11(8)13)12(14-7-15)3-2-4-12/h5-6,16H,2-4H2,1H3.
What are the key properties of 4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol?
4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol has a molecular weight of 221.23 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol is sourced from PubChem (CID 117315380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).