5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene

C11H10F3NO2 — CID 117364180

IUPAC5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene
SMILESCOc1c(F)cc(C(C)(F)F)cc1CN=C=O
InChIInChI=1S/C11H10F3NO2/c1-11(13,14)8-3-7(5-15-6-16)10(17-2)9(12)4-8/h3-4H,5H2,1-2H3
InChIKeyOWBYIYYQXHNBNT-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.78
Rot. Bonds4

About 5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene

5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene (PubChem CID 117364180) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene
PubChem CID117364180
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene
SMILESCOc1c(F)cc(C(C)(F)F)cc1CN=C=O
InChIInChI=1S/C11H10F3NO2/c1-11(13,14)8-3-7(5-15-6-16)10(17-2)9(12)4-8/h3-4H,5H2,1-2H3
InChIKeyOWBYIYYQXHNBNT-UHFFFAOYSA-N
XLogP2.78
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.78
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

1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117288170
[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]methanol
CID 84685355
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-N-methylmethanamine
CID 84696551
4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine
CID 117407119
1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene
CID 117326264
1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454
1-chloro-3-fluoro-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117366456
1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117387399
3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol
CID 117286579
3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117392169
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
CID 117432561

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene?
The IUPAC name of 5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene (CID 117364180) is 5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene.
What is the SMILES notation for 5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene?
The canonical SMILES for 5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene is COc1c(F)cc(C(C)(F)F)cc1CN=C=O.
What is the InChIKey of 5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene?
The InChIKey is OWBYIYYQXHNBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-11(13,14)8-3-7(5-15-6-16)10(17-2)9(12)4-8/h3-4H,5H2,1-2H3.
What are the key properties of 5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene?
5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene has a molecular weight of 245.20 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene is sourced from PubChem (CID 117364180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).