2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-propan-2-yloxybenzene

C21H21F2NO2S — CID 118528873

IUPAC2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc(-c2ccc(COC3CC(N=C=S)C3)c(F)c2)cc1F
InChIInChI=1S/C21H21F2NO2S/c1-13(2)26-21-6-5-15(8-20(21)23)14-3-4-16(19(22)7-14)11-25-18-9-17(10-18)24-12-27/h3-8,13,17-18H,9-11H2,1-2H3
InChIKeyJMFOPIHAPGZMJO-UHFFFAOYSA-N
MW389.47 g/mol
LogP5.57
Rot. Bonds7

About 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-propan-2-yloxybenzene

2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-propan-2-yloxybenzene (PubChem CID 118528873) has the molecular formula C21H21F2NO2S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-propan-2-yloxybenzene.

Molecular Properties

Compound Name2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-propan-2-yloxybenzene
PubChem CID118528873
Molecular FormulaC21H21F2NO2S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc(-c2ccc(COC3CC(N=C=S)C3)c(F)c2)cc1F
InChIInChI=1S/C21H21F2NO2S/c1-13(2)26-21-6-5-15(8-20(21)23)14-3-4-16(19(22)7-14)11-25-18-9-17(10-18)24-12-27/h3-8,13,17-18H,9-11H2,1-2H3
InChIKeyJMFOPIHAPGZMJO-UHFFFAOYSA-N
XLogP5.57
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.47
LogP ≤ 55.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-propan-2-yloxybenzene?
The IUPAC name of 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-propan-2-yloxybenzene (CID 118528873) is 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-propan-2-yloxybenzene.
What is the SMILES notation for 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-propan-2-yloxybenzene?
The canonical SMILES for 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-propan-2-yloxybenzene is CC(C)Oc1ccc(-c2ccc(COC3CC(N=C=S)C3)c(F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-propan-2-yloxybenzene?
The InChIKey is JMFOPIHAPGZMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2S/c1-13(2)26-21-6-5-15(8-20(21)23)14-3-4-16(19(22)7-14)11-25-18-9-17(10-18)24-12-27/h3-8,13,17-18H,9-11H2,1-2H3.
What are the key properties of 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-propan-2-yloxybenzene?
2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-propan-2-yloxybenzene has a molecular weight of 389.47 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-propan-2-yloxybenzene is sourced from PubChem (CID 118528873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).