1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene

C21H15F2NOS — CID 163880943

IUPAC1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene
SMILESCc1ccc(COc2ccc(-c3cc(F)c(N=C=S)c(F)c3)cc2)cc1
InChIInChI=1S/C21H15F2NOS/c1-14-2-4-15(5-3-14)12-25-18-8-6-16(7-9-18)17-10-19(22)21(24-13-26)20(23)11-17/h2-11H,12H2,1H3
InChIKeyPTDGLOJPBRNSQA-UHFFFAOYSA-N
MW367.42 g/mol
LogP6.25
Rot. Bonds5

About 1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene

1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene (PubChem CID 163880943) has the molecular formula C21H15F2NOS and a molecular weight of 367.42 g/mol. Its IUPAC name is 1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene
PubChem CID163880943
Molecular FormulaC21H15F2NOS
Molecular Weight367.42 g/mol
Exact Mass367.08
IUPAC Name1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene
SMILESCc1ccc(COc2ccc(-c3cc(F)c(N=C=S)c(F)c3)cc2)cc1
InChIInChI=1S/C21H15F2NOS/c1-14-2-4-15(5-3-14)12-25-18-8-6-16(7-9-18)17-10-19(22)21(24-13-26)20(23)11-17/h2-11H,12H2,1H3
InChIKeyPTDGLOJPBRNSQA-UHFFFAOYSA-N
XLogP6.25
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 56.25
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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Related Compounds

1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
1,3-difluoro-2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]benzene
CID 118908563
5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 18521125
1,3-difluoro-5-[(4-methylphenoxy)methyl]-2-(trifluoromethyl)benzene
CID 143727087
1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene
CID 126611194
trifluoro-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]boranuide
CID 65202804
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
1-(bromomethyl)-4-[(4-methylphenyl)methoxy]benzene
CID 22983698
[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol;methane
CID 158963086
4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol
CID 165392345
4-[[4-[(4-methylphenyl)methoxy]phenyl]methoxymethyl]pyridine
CID 23399976
potassium trifluoro-[4-[(4-methylphenyl)methoxy]phenyl]boranuide
CID 63677677

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene?
The IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene (CID 163880943) is 1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene?
The canonical SMILES for 1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene is Cc1ccc(COc2ccc(-c3cc(F)c(N=C=S)c(F)c3)cc2)cc1.
What is the InChIKey of 1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene?
The InChIKey is PTDGLOJPBRNSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NOS/c1-14-2-4-15(5-3-14)12-25-18-8-6-16(7-9-18)17-10-19(22)21(24-13-26)20(23)11-17/h2-11H,12H2,1H3.
What are the key properties of 1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene?
1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene has a molecular weight of 367.42 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene is sourced from PubChem (CID 163880943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).