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

C10H9F2NO2 — CID 117303522

IUPAC1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene
SMILESCCOc1ccc(CN=C=O)c(F)c1F
InChIInChI=1S/C10H9F2NO2/c1-2-15-8-4-3-7(5-13-6-14)9(11)10(8)12/h3-4H,2,5H2,1H3
InChIKeyQTXQGNUSRAFNBK-UHFFFAOYSA-N
MW213.18 g/mol
LogP2.20
Rot. Bonds4

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

1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene (PubChem CID 117303522) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene
PubChem CID117303522
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Name1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene
SMILESCCOc1ccc(CN=C=O)c(F)c1F
InChIInChI=1S/C10H9F2NO2/c1-2-15-8-4-3-7(5-13-6-14)9(11)10(8)12/h3-4H,2,5H2,1H3
InChIKeyQTXQGNUSRAFNBK-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
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-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117300980
2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene
CID 117284984
1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene
CID 95440368
1-ethoxy-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 58140713
(4-ethoxy-2,3-difluorophenoxy)-oxoborane
CID 139945985
(3,6-diethoxy-2-fluorophenyl)methanol
CID 164895475
1-ethoxy-2-fluoro-3-methylbenzene
CID 59732440
1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene
CID 83402378
2-fluoro-1-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117300971
4-fluoro-5-(isocyanatomethyl)-1-benzofuran
CID 117282117
1-ethoxy-2-fluoro-4-iodo-3-methylbenzene
CID 164891728
4-ethoxy-2,3-difluorobenzaldehyde
CID 14495625

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene (CID 117303522) is 1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene is CCOc1ccc(CN=C=O)c(F)c1F.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene?
The InChIKey is QTXQGNUSRAFNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2/c1-2-15-8-4-3-7(5-13-6-14)9(11)10(8)12/h3-4H,2,5H2,1H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene?
1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene has a molecular weight of 213.18 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene is sourced from PubChem (CID 117303522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).