3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene

C12H11ClFNO2 — CID 117392050

IUPAC3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
SMILESCOc1ccc(C2(N=C=O)CCC2)c(F)c1Cl
InChIInChI=1S/C12H11ClFNO2/c1-17-9-4-3-8(11(14)10(9)13)12(15-7-16)5-2-6-12/h3-4H,2,5-6H2,1H3
InChIKeyWSCZGUOEBSZZSH-UHFFFAOYSA-N
MW255.68 g/mol
LogP3.20
Rot. Bonds3

About 3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene

3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene (PubChem CID 117392050) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is 3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene.

Molecular Properties

Compound Name3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
PubChem CID117392050
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Name3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
SMILESCOc1ccc(C2(N=C=O)CCC2)c(F)c1Cl
InChIInChI=1S/C12H11ClFNO2/c1-17-9-4-3-8(11(14)10(9)13)12(15-7-16)5-2-6-12/h3-4H,2,5-6H2,1H3
InChIKeyWSCZGUOEBSZZSH-UHFFFAOYSA-N
XLogP3.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 53.20
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'}

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Related Compounds

3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117427239
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene
CID 117447707
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117482922
2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
CID 117356009
1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene?
The IUPAC name of 3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene (CID 117392050) is 3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene.
What is the SMILES notation for 3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene?
The canonical SMILES for 3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene is COc1ccc(C2(N=C=O)CCC2)c(F)c1Cl.
What is the InChIKey of 3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene?
The InChIKey is WSCZGUOEBSZZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c1-17-9-4-3-8(11(14)10(9)13)12(15-7-16)5-2-6-12/h3-4H,2,5-6H2,1H3.
What are the key properties of 3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene?
3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene has a molecular weight of 255.68 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene is sourced from PubChem (CID 117392050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).