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

C19H15F4NOS — CID 118528845

IUPAC2-fluoro-1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-[3-(trifluoromethyl)phenyl]benzene
SMILESFc1cc(-c2cccc(C(F)(F)F)c2)ccc1COC1CC(N=C=S)C1
InChIInChI=1S/C19H15F4NOS/c20-18-7-13(12-2-1-3-15(6-12)19(21,22)23)4-5-14(18)10-25-17-8-16(9-17)24-11-26/h1-7,16-17H,8-10H2
InChIKeyKGODHBBOHBOYGT-UHFFFAOYSA-N
MW381.39 g/mol
LogP5.66
Rot. Bonds5

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

2-fluoro-1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-[3-(trifluoromethyl)phenyl]benzene (PubChem CID 118528845) has the molecular formula C19H15F4NOS and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-fluoro-1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-[3-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-[3-(trifluoromethyl)phenyl]benzene
PubChem CID118528845
Molecular FormulaC19H15F4NOS
Molecular Weight381.39 g/mol
Exact Mass381.08
IUPAC Name2-fluoro-1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-[3-(trifluoromethyl)phenyl]benzene
SMILESFc1cc(-c2cccc(C(F)(F)F)c2)ccc1COC1CC(N=C=S)C1
InChIInChI=1S/C19H15F4NOS/c20-18-7-13(12-2-1-3-15(6-12)19(21,22)23)4-5-14(18)10-25-17-8-16(9-17)24-11-26/h1-7,16-17H,8-10H2
InChIKeyKGODHBBOHBOYGT-UHFFFAOYSA-N
XLogP5.66
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 55.66
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-1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-[3-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 2-fluoro-1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-[3-(trifluoromethyl)phenyl]benzene (CID 118528845) is 2-fluoro-1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-[3-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 2-fluoro-1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-[3-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 2-fluoro-1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-[3-(trifluoromethyl)phenyl]benzene is Fc1cc(-c2cccc(C(F)(F)F)c2)ccc1COC1CC(N=C=S)C1.
What is the InChIKey of 2-fluoro-1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-[3-(trifluoromethyl)phenyl]benzene?
The InChIKey is KGODHBBOHBOYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NOS/c20-18-7-13(12-2-1-3-15(6-12)19(21,22)23)4-5-14(18)10-25-17-8-16(9-17)24-11-26/h1-7,16-17H,8-10H2.
What are the key properties of 2-fluoro-1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-[3-(trifluoromethyl)phenyl]benzene?
2-fluoro-1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-[3-(trifluoromethyl)phenyl]benzene has a molecular weight of 381.39 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-[3-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 118528845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).