1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene

C9H7F2NO2 — CID 117288170

IUPAC1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
SMILESCOc1c(F)cc(F)cc1CN=C=O
InChIInChI=1S/C9H7F2NO2/c1-14-9-6(4-12-5-13)2-7(10)3-8(9)11/h2-3H,4H2,1H3
InChIKeyKGJFIBCVKZVODA-UHFFFAOYSA-N
MW199.16 g/mol
LogP1.81
Rot. Bonds3

About 1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene

1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene (PubChem CID 117288170) has the molecular formula C9H7F2NO2 and a molecular weight of 199.16 g/mol. Its IUPAC name is 1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene.

Molecular Properties

Compound Name1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
PubChem CID117288170
Molecular FormulaC9H7F2NO2
Molecular Weight199.16 g/mol
Exact Mass199.04
IUPAC Name1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
SMILESCOc1c(F)cc(F)cc1CN=C=O
InChIInChI=1S/C9H7F2NO2/c1-14-9-6(4-12-5-13)2-7(10)3-8(9)11/h2-3H,4H2,1H3
InChIKeyKGJFIBCVKZVODA-UHFFFAOYSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 51.81
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

5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117364180
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454
1-chloro-3-fluoro-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117366456
1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
CID 117285001
2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117300980
3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol
CID 117286579
1-(3,5-difluoro-2-methoxyphenyl)propan-2-one
CID 83880632
3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117392169
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
CID 117432561
1,5-difluoro-2-methoxy-3-propylbenzene
CID 176962400
1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358

Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene?
The IUPAC name of 1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene (CID 117288170) is 1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene.
What is the SMILES notation for 1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene?
The canonical SMILES for 1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene is COc1c(F)cc(F)cc1CN=C=O.
What is the InChIKey of 1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene?
The InChIKey is KGJFIBCVKZVODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO2/c1-14-9-6(4-12-5-13)2-7(10)3-8(9)11/h2-3H,4H2,1H3.
What are the key properties of 1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene?
1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene has a molecular weight of 199.16 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene is sourced from PubChem (CID 117288170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).