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

C19H17F2NOS — CID 129076509

IUPAC2-fluoro-4-[3-(fluoromethyl)phenyl]-1-[(3-isothiocyanatocyclobutyl)oxymethyl]benzene
SMILESFCc1cccc(-c2ccc(COC3CC(N=C=S)C3)c(F)c2)c1
InChIInChI=1S/C19H17F2NOS/c20-10-13-2-1-3-14(6-13)15-4-5-16(19(21)7-15)11-23-18-8-17(9-18)22-12-24/h1-7,17-18H,8-11H2
InChIKeyKTRNUICIIZIRQY-UHFFFAOYSA-N
MW345.41 g/mol
LogP5.11
Rot. Bonds6

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

2-fluoro-4-[3-(fluoromethyl)phenyl]-1-[(3-isothiocyanatocyclobutyl)oxymethyl]benzene (PubChem CID 129076509) has the molecular formula C19H17F2NOS and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-fluoro-4-[3-(fluoromethyl)phenyl]-1-[(3-isothiocyanatocyclobutyl)oxymethyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[3-(fluoromethyl)phenyl]-1-[(3-isothiocyanatocyclobutyl)oxymethyl]benzene
PubChem CID129076509
Molecular FormulaC19H17F2NOS
Molecular Weight345.41 g/mol
Exact Mass345.10
IUPAC Name2-fluoro-4-[3-(fluoromethyl)phenyl]-1-[(3-isothiocyanatocyclobutyl)oxymethyl]benzene
SMILESFCc1cccc(-c2ccc(COC3CC(N=C=S)C3)c(F)c2)c1
InChIInChI=1S/C19H17F2NOS/c20-10-13-2-1-3-14(6-13)15-4-5-16(19(21)7-15)11-23-18-8-17(9-18)22-12-24/h1-7,17-18H,8-11H2
InChIKeyKTRNUICIIZIRQY-UHFFFAOYSA-N
XLogP5.11
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(fluoromethyl)phenyl]-1-[(3-isothiocyanatocyclobutyl)oxymethyl]benzene?
The IUPAC name of 2-fluoro-4-[3-(fluoromethyl)phenyl]-1-[(3-isothiocyanatocyclobutyl)oxymethyl]benzene (CID 129076509) is 2-fluoro-4-[3-(fluoromethyl)phenyl]-1-[(3-isothiocyanatocyclobutyl)oxymethyl]benzene.
What is the SMILES notation for 2-fluoro-4-[3-(fluoromethyl)phenyl]-1-[(3-isothiocyanatocyclobutyl)oxymethyl]benzene?
The canonical SMILES for 2-fluoro-4-[3-(fluoromethyl)phenyl]-1-[(3-isothiocyanatocyclobutyl)oxymethyl]benzene is FCc1cccc(-c2ccc(COC3CC(N=C=S)C3)c(F)c2)c1.
What is the InChIKey of 2-fluoro-4-[3-(fluoromethyl)phenyl]-1-[(3-isothiocyanatocyclobutyl)oxymethyl]benzene?
The InChIKey is KTRNUICIIZIRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NOS/c20-10-13-2-1-3-14(6-13)15-4-5-16(19(21)7-15)11-23-18-8-17(9-18)22-12-24/h1-7,17-18H,8-11H2.
What are the key properties of 2-fluoro-4-[3-(fluoromethyl)phenyl]-1-[(3-isothiocyanatocyclobutyl)oxymethyl]benzene?
2-fluoro-4-[3-(fluoromethyl)phenyl]-1-[(3-isothiocyanatocyclobutyl)oxymethyl]benzene has a molecular weight of 345.41 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(fluoromethyl)phenyl]-1-[(3-isothiocyanatocyclobutyl)oxymethyl]benzene is sourced from PubChem (CID 129076509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).