2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene

C10H10FNO2 — CID 117284984

IUPAC2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene
SMILESCOCc1cccc(CN=C=O)c1F
InChIInChI=1S/C10H10FNO2/c1-14-6-9-4-2-3-8(10(9)11)5-12-7-13/h2-4H,5-6H2,1H3
InChIKeyRDHCEUQDZPJGLD-UHFFFAOYSA-N
MW195.19 g/mol
LogP1.81
Rot. Bonds4

About 2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene

2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene (PubChem CID 117284984) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is 2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene
PubChem CID117284984
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene
SMILESCOCc1cccc(CN=C=O)c1F
InChIInChI=1S/C10H10FNO2/c1-14-6-9-4-2-3-8(10(9)11)5-12-7-13/h2-4H,5-6H2,1H3
InChIKeyRDHCEUQDZPJGLD-UHFFFAOYSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
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

1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene
CID 117346512
2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene
CID 117315342
2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117300980
2-[2-fluoro-3-(methoxymethyl)phenyl]ethanamine
CID 117279565
2-fluoro-1-methoxy-3-(methoxymethyl)benzene
CID 70661160
CID 88945254
CID 88945254
1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene
CID 117303522
1-[2-fluoro-3-(methoxymethyl)phenyl]-2-methylpropan-2-amine
CID 117302099
1-[2-fluoro-3-(methoxymethyl)phenyl]propan-2-amine
CID 117287115
2-chloro-1-(isocyanatomethyl)-3-methylbenzene
CID 117278986
1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene
CID 117311684
1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene
CID 117356102

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene?
The IUPAC name of 2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene (CID 117284984) is 2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene.
What is the SMILES notation for 2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene?
The canonical SMILES for 2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene is COCc1cccc(CN=C=O)c1F.
What is the InChIKey of 2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene?
The InChIKey is RDHCEUQDZPJGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2/c1-14-6-9-4-2-3-8(10(9)11)5-12-7-13/h2-4H,5-6H2,1H3.
What are the key properties of 2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene?
2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene has a molecular weight of 195.19 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene is sourced from PubChem (CID 117284984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).