1-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]benzene

C20H19F2NO2S — CID 118528848

IUPAC1-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]benzene
SMILESCCOc1ccc(-c2ccc(COC3CC(N=C=S)C3)c(F)c2)cc1F
InChIInChI=1S/C20H19F2NO2S/c1-2-24-20-6-5-14(8-19(20)22)13-3-4-15(18(21)7-13)11-25-17-9-16(10-17)23-12-26/h3-8,16-17H,2,9-11H2,1H3
InChIKeySZKZHHKMMVQLJL-UHFFFAOYSA-N
MW375.44 g/mol
LogP5.18
Rot. Bonds7

About 1-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]benzene

1-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]benzene (PubChem CID 118528848) has the molecular formula C20H19F2NO2S and a molecular weight of 375.44 g/mol. Its IUPAC name is 1-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]benzene
PubChem CID118528848
Molecular FormulaC20H19F2NO2S
Molecular Weight375.44 g/mol
Exact Mass375.11
IUPAC Name1-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]benzene
SMILESCCOc1ccc(-c2ccc(COC3CC(N=C=S)C3)c(F)c2)cc1F
InChIInChI=1S/C20H19F2NO2S/c1-2-24-20-6-5-14(8-19(20)22)13-3-4-15(18(21)7-13)11-25-17-9-16(10-17)23-12-26/h3-8,16-17H,2,9-11H2,1H3
InChIKeySZKZHHKMMVQLJL-UHFFFAOYSA-N
XLogP5.18
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]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-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]benzene?
The IUPAC name of 1-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]benzene (CID 118528848) is 1-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]benzene.
What is the SMILES notation for 1-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]benzene?
The canonical SMILES for 1-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]benzene is CCOc1ccc(-c2ccc(COC3CC(N=C=S)C3)c(F)c2)cc1F.
What is the InChIKey of 1-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]benzene?
The InChIKey is SZKZHHKMMVQLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO2S/c1-2-24-20-6-5-14(8-19(20)22)13-3-4-15(18(21)7-13)11-25-17-9-16(10-17)23-12-26/h3-8,16-17H,2,9-11H2,1H3.
What are the key properties of 1-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]benzene?
1-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]benzene has a molecular weight of 375.44 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]benzene is sourced from PubChem (CID 118528848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).