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

C10H9F2NO3 — CID 117329800

IUPAC1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
SMILESCOc1c(CN=C=O)cc(F)c(F)c1OC
InChIInChI=1S/C10H9F2NO3/c1-15-9-6(4-13-5-14)3-7(11)8(12)10(9)16-2/h3H,4H2,1-2H3
InChIKeyZYTFMBAEGBRZHY-UHFFFAOYSA-N
MW229.18 g/mol
LogP1.82
Rot. Bonds4

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

1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene (PubChem CID 117329800) has the molecular formula C10H9F2NO3 and a molecular weight of 229.18 g/mol. Its IUPAC name is 1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene.

Molecular Properties

Compound Name1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
PubChem CID117329800
Molecular FormulaC10H9F2NO3
Molecular Weight229.18 g/mol
Exact Mass229.06
IUPAC Name1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
SMILESCOc1c(CN=C=O)cc(F)c(F)c1OC
InChIInChI=1S/C10H9F2NO3/c1-15-9-6(4-13-5-14)3-7(11)8(12)10(9)16-2/h3H,4H2,1-2H3
InChIKeyZYTFMBAEGBRZHY-UHFFFAOYSA-N
XLogP1.82
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 51.82
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'}

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Related Compounds

1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454
1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117288170
1-chloro-3-fluoro-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117366456
5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117364180
2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117300980
3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene
CID 117114804
2,3,4-trifluoro-6-(isocyanatomethyl)phenol
CID 117291250
3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117392169
2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene
CID 117284989
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
CID 117432561
1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
CID 117285001
1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene
CID 117346512

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene?
The IUPAC name of 1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene (CID 117329800) is 1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene.
What is the SMILES notation for 1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene?
The canonical SMILES for 1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene is COc1c(CN=C=O)cc(F)c(F)c1OC.
What is the InChIKey of 1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene?
The InChIKey is ZYTFMBAEGBRZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO3/c1-15-9-6(4-13-5-14)3-7(11)8(12)10(9)16-2/h3H,4H2,1-2H3.
What are the key properties of 1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene?
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene has a molecular weight of 229.18 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene is sourced from PubChem (CID 117329800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).