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

C19H17F2NO2S — CID 118528847

IUPAC2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methoxybenzene
SMILESCOc1ccc(-c2ccc(COC3CC(N=C=S)C3)c(F)c2)cc1F
InChIInChI=1S/C19H17F2NO2S/c1-23-19-5-4-13(7-18(19)21)12-2-3-14(17(20)6-12)10-24-16-8-15(9-16)22-11-25/h2-7,15-16H,8-10H2,1H3
InChIKeyYWNLDWKYAQWZCA-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.79
Rot. Bonds6

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

2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methoxybenzene (PubChem CID 118528847) has the molecular formula C19H17F2NO2S and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methoxybenzene
PubChem CID118528847
Molecular FormulaC19H17F2NO2S
Molecular Weight361.41 g/mol
Exact Mass361.09
IUPAC Name2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methoxybenzene
SMILESCOc1ccc(-c2ccc(COC3CC(N=C=S)C3)c(F)c2)cc1F
InChIInChI=1S/C19H17F2NO2S/c1-23-19-5-4-13(7-18(19)21)12-2-3-14(17(20)6-12)10-24-16-8-15(9-16)22-11-25/h2-7,15-16H,8-10H2,1H3
InChIKeyYWNLDWKYAQWZCA-UHFFFAOYSA-N
XLogP4.79
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.79
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-(trifluoromethoxy)benzene
CID 164612215
2-fluoro-4-[3-(fluoromethyl)phenyl]-1-[(3-isothiocyanatocyclobutyl)oxymethyl]benzene
CID 129076509
(3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate
CID 146236602
3-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methoxy]cyclobutan-1-amine
CID 146249155
(3S)-3-[[5-fluoro-2-(3-fluoro-4-methoxyphenyl)phenyl]methoxy]pyrrolidine
CID 68922885
1,2-difluoro-4-(3-fluoro-4-methoxyphenyl)benzene
CID 18930756
2-fluoro-1-methoxy-4-[4-(4-methoxycyclohexyl)phenyl]benzene
CID 144809360
4-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine
CID 43167840
4-[(2-fluoro-4-methoxyphenyl)methoxy]cyclohexan-1-amine
CID 102876123
2-fluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144809449
2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384938
2-fluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;fluoromethane
CID 123561678

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methoxybenzene?
The IUPAC name of 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methoxybenzene (CID 118528847) is 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methoxybenzene.
What is the SMILES notation for 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methoxybenzene?
The canonical SMILES for 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methoxybenzene is COc1ccc(-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-methoxybenzene?
The InChIKey is YWNLDWKYAQWZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO2S/c1-23-19-5-4-13(7-18(19)21)12-2-3-14(17(20)6-12)10-24-16-8-15(9-16)22-11-25/h2-7,15-16H,8-10H2,1H3.
What are the key properties of 2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methoxybenzene?
2-fluoro-4-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-1-methoxybenzene has a molecular weight of 361.41 g/mol, XLogP of 4.79, 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-methoxybenzene is sourced from PubChem (CID 118528847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).