2,3-difluoro-1-(isocyanatomethyl)-4-(methoxymethyl)benzene

C10H9F2NO2 — CID 117303509

IUPAC2,3-difluoro-1-(isocyanatomethyl)-4-(methoxymethyl)benzene
SMILESCOCc1ccc(CN=C=O)c(F)c1F
InChIInChI=1S/C10H9F2NO2/c1-15-5-8-3-2-7(4-13-6-14)9(11)10(8)12/h2-3H,4-5H2,1H3
InChIKeyJHGGHLCNSFNVOC-UHFFFAOYSA-N
MW213.18 g/mol
LogP1.95
Rot. Bonds4

About 2,3-difluoro-1-(isocyanatomethyl)-4-(methoxymethyl)benzene

2,3-difluoro-1-(isocyanatomethyl)-4-(methoxymethyl)benzene (PubChem CID 117303509) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is 2,3-difluoro-1-(isocyanatomethyl)-4-(methoxymethyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(isocyanatomethyl)-4-(methoxymethyl)benzene
PubChem CID117303509
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Name2,3-difluoro-1-(isocyanatomethyl)-4-(methoxymethyl)benzene
SMILESCOCc1ccc(CN=C=O)c(F)c1F
InChIInChI=1S/C10H9F2NO2/c1-15-5-8-3-2-7(4-13-6-14)9(11)10(8)12/h2-3H,4-5H2,1H3
InChIKeyJHGGHLCNSFNVOC-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 2,3-difluoro-1-(isocyanatomethyl)-4-(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 2,3-difluoro-1-(isocyanatomethyl)-4-(methoxymethyl)benzene?
The IUPAC name of 2,3-difluoro-1-(isocyanatomethyl)-4-(methoxymethyl)benzene (CID 117303509) is 2,3-difluoro-1-(isocyanatomethyl)-4-(methoxymethyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-(isocyanatomethyl)-4-(methoxymethyl)benzene?
The canonical SMILES for 2,3-difluoro-1-(isocyanatomethyl)-4-(methoxymethyl)benzene is COCc1ccc(CN=C=O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-(isocyanatomethyl)-4-(methoxymethyl)benzene?
The InChIKey is JHGGHLCNSFNVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2/c1-15-5-8-3-2-7(4-13-6-14)9(11)10(8)12/h2-3H,4-5H2,1H3.
What are the key properties of 2,3-difluoro-1-(isocyanatomethyl)-4-(methoxymethyl)benzene?
2,3-difluoro-1-(isocyanatomethyl)-4-(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 2,3-difluoro-1-(isocyanatomethyl)-4-(methoxymethyl)benzene is sourced from PubChem (CID 117303509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).