1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene

C10H9F2NO2 — CID 117303510

IUPAC1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene
SMILESCOCc1c(F)cc(CN=C=O)cc1F
InChIInChI=1S/C10H9F2NO2/c1-15-5-8-9(11)2-7(3-10(8)12)4-13-6-14/h2-3H,4-5H2,1H3
InChIKeyWOSVMLABPWMFAB-UHFFFAOYSA-N
MW213.18 g/mol
LogP1.95
Rot. Bonds4

About 1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene

1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene (PubChem CID 117303510) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is 1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene
PubChem CID117303510
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Name1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene
SMILESCOCc1c(F)cc(CN=C=O)cc1F
InChIInChI=1S/C10H9F2NO2/c1-15-5-8-9(11)2-7(3-10(8)12)4-13-6-14/h2-3H,4-5H2,1H3
InChIKeyWOSVMLABPWMFAB-UHFFFAOYSA-N
XLogP1.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 51.95
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'}

Analyze 1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene?
The IUPAC name of 1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene (CID 117303510) is 1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene?
The canonical SMILES for 1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene is COCc1c(F)cc(CN=C=O)cc1F.
What is the InChIKey of 1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene?
The InChIKey is WOSVMLABPWMFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2/c1-15-5-8-9(11)2-7(3-10(8)12)4-13-6-14/h2-3H,4-5H2,1H3.
What are the key properties of 1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene?
1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene has a molecular weight of 213.18 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-(isocyanatomethyl)-2-(methoxymethyl)benzene is sourced from PubChem (CID 117303510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).