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

C10H10FNO2 — CID 117284986

IUPAC4-fluoro-1-(isocyanatomethyl)-2-(methoxymethyl)benzene
SMILESCOCc1cc(F)ccc1CN=C=O
InChIInChI=1S/C10H10FNO2/c1-14-6-9-4-10(11)3-2-8(9)5-12-7-13/h2-4H,5-6H2,1H3
InChIKeyOMZKNQGKRYDARX-UHFFFAOYSA-N
MW195.19 g/mol
LogP1.81
Rot. Bonds4

About 4-fluoro-1-(isocyanatomethyl)-2-(methoxymethyl)benzene

4-fluoro-1-(isocyanatomethyl)-2-(methoxymethyl)benzene (PubChem CID 117284986) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is 4-fluoro-1-(isocyanatomethyl)-2-(methoxymethyl)benzene.

Molecular Properties

Compound Name4-fluoro-1-(isocyanatomethyl)-2-(methoxymethyl)benzene
PubChem CID117284986
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name4-fluoro-1-(isocyanatomethyl)-2-(methoxymethyl)benzene
SMILESCOCc1cc(F)ccc1CN=C=O
InChIInChI=1S/C10H10FNO2/c1-14-6-9-4-10(11)3-2-8(9)5-12-7-13/h2-4H,5-6H2,1H3
InChIKeyOMZKNQGKRYDARX-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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(isocyanatomethyl)-2-(methoxymethyl)benzene?
The IUPAC name of 4-fluoro-1-(isocyanatomethyl)-2-(methoxymethyl)benzene (CID 117284986) is 4-fluoro-1-(isocyanatomethyl)-2-(methoxymethyl)benzene.
What is the SMILES notation for 4-fluoro-1-(isocyanatomethyl)-2-(methoxymethyl)benzene?
The canonical SMILES for 4-fluoro-1-(isocyanatomethyl)-2-(methoxymethyl)benzene is COCc1cc(F)ccc1CN=C=O.
What is the InChIKey of 4-fluoro-1-(isocyanatomethyl)-2-(methoxymethyl)benzene?
The InChIKey is OMZKNQGKRYDARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2/c1-14-6-9-4-10(11)3-2-8(9)5-12-7-13/h2-4H,5-6H2,1H3.
What are the key properties of 4-fluoro-1-(isocyanatomethyl)-2-(methoxymethyl)benzene?
4-fluoro-1-(isocyanatomethyl)-2-(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 4-fluoro-1-(isocyanatomethyl)-2-(methoxymethyl)benzene is sourced from PubChem (CID 117284986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).