2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene

C13H13F2NO3 — CID 117425985

IUPAC2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
SMILESCOc1cc(C2(N=C=O)CCC2)c(F)c(OC)c1F
InChIInChI=1S/C13H13F2NO3/c1-18-9-6-8(10(14)12(19-2)11(9)15)13(16-7-17)4-3-5-13/h6H,3-5H2,1-2H3
InChIKeyLKQQVQXBXXDGRL-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.70
Rot. Bonds4

About 2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene

2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene (PubChem CID 117425985) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene.

Molecular Properties

Compound Name2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
PubChem CID117425985
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
SMILESCOc1cc(C2(N=C=O)CCC2)c(F)c(OC)c1F
InChIInChI=1S/C13H13F2NO3/c1-18-9-6-8(10(14)12(19-2)11(9)15)13(16-7-17)4-3-5-13/h6H,3-5H2,1-2H3
InChIKeyLKQQVQXBXXDGRL-UHFFFAOYSA-N
XLogP2.70
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene 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

2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117482921
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 117485610
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
5-tert-butyl-1-(1-isocyanatocyclobutyl)-2,3-dimethoxybenzene
CID 117467578
3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117392050
4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol
CID 117431843
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene?
The IUPAC name of 2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene (CID 117425985) is 2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene.
What is the SMILES notation for 2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene?
The canonical SMILES for 2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene is COc1cc(C2(N=C=O)CCC2)c(F)c(OC)c1F.
What is the InChIKey of 2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene?
The InChIKey is LKQQVQXBXXDGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-18-9-6-8(10(14)12(19-2)11(9)15)13(16-7-17)4-3-5-13/h6H,3-5H2,1-2H3.
What are the key properties of 2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene?
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene has a molecular weight of 269.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene is sourced from PubChem (CID 117425985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).