4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol

C11H9F2NO2 — CID 117322702

IUPAC4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
SMILESO=C=NC1(c2cc(F)c(F)cc2O)CCC1
InChIInChI=1S/C11H9F2NO2/c12-8-4-7(10(16)5-9(8)13)11(14-6-15)2-1-3-11/h4-5,16H,1-3H2
InChIKeyPMMVVMAOYHXRMQ-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.39
Rot. Bonds2

About 4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol

4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol (PubChem CID 117322702) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is 4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol.

Molecular Properties

Compound Name4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
PubChem CID117322702
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Name4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
SMILESO=C=NC1(c2cc(F)c(F)cc2O)CCC1
InChIInChI=1S/C11H9F2NO2/c12-8-4-7(10(16)5-9(8)13)11(14-6-15)2-1-3-11/h4-5,16H,1-3H2
InChIKeyPMMVVMAOYHXRMQ-UHFFFAOYSA-N
XLogP2.39
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
CID 117300925
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol
CID 117311981
1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene
CID 117486046
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319093
8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117406854
4-bromo-5-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485980
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081
5-bromo-2-(1-isocyanatocyclobutyl)phenol
CID 117423678

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol?
The IUPAC name of 4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol (CID 117322702) is 4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol.
What is the SMILES notation for 4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol?
The canonical SMILES for 4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol is O=C=NC1(c2cc(F)c(F)cc2O)CCC1.
What is the InChIKey of 4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol?
The InChIKey is PMMVVMAOYHXRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c12-8-4-7(10(16)5-9(8)13)11(14-6-15)2-1-3-11/h4-5,16H,1-3H2.
What are the key properties of 4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol?
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol has a molecular weight of 225.19 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol is sourced from PubChem (CID 117322702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).