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

C12H12FNO2 — CID 117315387

IUPAC1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene
SMILESCOc1cc(F)cc(C2(N=C=O)CCC2)c1
InChIInChI=1S/C12H12FNO2/c1-16-11-6-9(5-10(13)7-11)12(14-8-15)3-2-4-12/h5-7H,2-4H2,1H3
InChIKeyFUKJBZJZFYACEZ-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.55
Rot. Bonds3

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

1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene (PubChem CID 117315387) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene.

Molecular Properties

Compound Name1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene
PubChem CID117315387
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene
SMILESCOc1cc(F)cc(C2(N=C=O)CCC2)c1
InChIInChI=1S/C12H12FNO2/c1-16-11-6-9(5-10(13)7-11)12(14-8-15)3-2-4-12/h5-7H,2-4H2,1H3
InChIKeyFUKJBZJZFYACEZ-UHFFFAOYSA-N
XLogP2.55
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.55
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'}

Analyze 1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene 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

1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene
CID 117459268
1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene
CID 117370879
1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene
CID 117309297
4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline
CID 117373591
1-(3-fluoro-5-methoxyphenyl)cyclobutan-1-ol
CID 130704180
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
CID 117290228
1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
CID 117370308
1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117430569
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene
CID 117112581
3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319093
1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene
CID 117499149

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene?
The IUPAC name of 1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene (CID 117315387) is 1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene.
What is the SMILES notation for 1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene?
The canonical SMILES for 1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene is COc1cc(F)cc(C2(N=C=O)CCC2)c1.
What is the InChIKey of 1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene?
The InChIKey is FUKJBZJZFYACEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-16-11-6-9(5-10(13)7-11)12(14-8-15)3-2-4-12/h5-7H,2-4H2,1H3.
What are the key properties of 1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene?
1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene has a molecular weight of 221.23 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene is sourced from PubChem (CID 117315387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).