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

C19H14F5NO2S — CID 164612215

IUPAC2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-(trifluoromethoxy)benzene
SMILESFc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ccc1COC1CC(N=C=S)C1
InChIInChI=1S/C19H14F5NO2S/c20-16-5-11(12-3-4-18(17(21)6-12)27-19(22,23)24)1-2-13(16)9-26-15-7-14(8-15)25-10-28/h1-6,14-15H,7-9H2
InChIKeyROKVPWHHBYTRKM-UHFFFAOYSA-N
MW415.38 g/mol
LogP5.68
Rot. Bonds6

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

2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-(trifluoromethoxy)benzene (PubChem CID 164612215) has the molecular formula C19H14F5NO2S and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-(trifluoromethoxy)benzene
PubChem CID164612215
Molecular FormulaC19H14F5NO2S
Molecular Weight415.38 g/mol
Exact Mass415.07
IUPAC Name2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-(trifluoromethoxy)benzene
SMILESFc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ccc1COC1CC(N=C=S)C1
InChIInChI=1S/C19H14F5NO2S/c20-16-5-11(12-3-4-18(17(21)6-12)27-19(22,23)24)1-2-13(16)9-26-15-7-14(8-15)25-10-28/h1-6,14-15H,7-9H2
InChIKeyROKVPWHHBYTRKM-UHFFFAOYSA-N
XLogP5.68
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.38
LogP ≤ 55.68
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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Related Compounds

2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methoxybenzene
CID 118528847
2-fluoro-4-[3-(fluoromethyl)phenyl]-1-[(3-isothiocyanatocyclobutyl)oxymethyl]benzene
CID 129076509
(3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate
CID 146236602
4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenol
CID 90022757
2-fluoro-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597
4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]piperidine
CID 122238069
2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene
CID 118245658
2-fluoro-1-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118811736
4-cyclobutyl-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 162562342
1-(cyclobutyloxymethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 155024076
(2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809401
4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 118245666

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-(trifluoromethoxy)benzene (CID 164612215) is 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-(trifluoromethoxy)benzene is Fc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ccc1COC1CC(N=C=S)C1.
What is the InChIKey of 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-(trifluoromethoxy)benzene?
The InChIKey is ROKVPWHHBYTRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5NO2S/c20-16-5-11(12-3-4-18(17(21)6-12)27-19(22,23)24)1-2-13(16)9-26-15-7-14(8-15)25-10-28/h1-6,14-15H,7-9H2.
What are the key properties of 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-(trifluoromethoxy)benzene?
2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-(trifluoromethoxy)benzene has a molecular weight of 415.38 g/mol, XLogP of 5.68, 6 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-(trifluoromethoxy)benzene is sourced from PubChem (CID 164612215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).