1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene

C11H11F2NO2 — CID 117326264

IUPAC1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene
SMILESCOc1c(CN=C=O)cccc1C(C)(F)F
InChIInChI=1S/C11H11F2NO2/c1-11(12,13)9-5-3-4-8(6-14-7-15)10(9)16-2/h3-5H,6H2,1-2H3
InChIKeyQOWHIFZQCYRDEB-UHFFFAOYSA-N
MW227.21 g/mol
LogP2.64
Rot. Bonds4

About 1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene

1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene (PubChem CID 117326264) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene
PubChem CID117326264
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene
SMILESCOc1c(CN=C=O)cccc1C(C)(F)F
InChIInChI=1S/C11H11F2NO2/c1-11(12,13)9-5-3-4-8(6-14-7-15)10(9)16-2/h3-5H,6H2,1-2H3
InChIKeyQOWHIFZQCYRDEB-UHFFFAOYSA-N
XLogP2.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 52.64
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

1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene
CID 117286606
[3-(1,1-difluoroethyl)-2-methoxyphenyl]methanesulfonyl chloride
CID 117458195
3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid
CID 117433409
5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117364180
2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol
CID 117114738
1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene
CID 117346512
4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde
CID 117315287
1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117387399
1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene
CID 117430857
2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene
CID 117284984
3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene
CID 117302269
2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene
CID 117338039

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene?
The IUPAC name of 1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene (CID 117326264) is 1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene.
What is the SMILES notation for 1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene?
The canonical SMILES for 1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene is COc1c(CN=C=O)cccc1C(C)(F)F.
What is the InChIKey of 1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene?
The InChIKey is QOWHIFZQCYRDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-11(12,13)9-5-3-4-8(6-14-7-15)10(9)16-2/h3-5H,6H2,1-2H3.
What are the key properties of 1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene?
1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene has a molecular weight of 227.21 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene is sourced from PubChem (CID 117326264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).