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

C20H13F2NS — CID 20588878

IUPAC1,3-difluoro-2-isothiocyanato-5-[4-(4-methylphenyl)phenyl]benzene
SMILESCc1ccc(-c2ccc(-c3cc(F)c(N=C=S)c(F)c3)cc2)cc1
InChIInChI=1S/C20H13F2NS/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(21)20(23-12-24)19(22)11-17/h2-11H,1H3
InChIKeyRRPDKFIGOWAIEG-UHFFFAOYSA-N
MW337.39 g/mol
LogP6.34
Rot. Bonds3

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

1,3-difluoro-2-isothiocyanato-5-[4-(4-methylphenyl)phenyl]benzene (PubChem CID 20588878) has the molecular formula C20H13F2NS and a molecular weight of 337.39 g/mol. Its IUPAC name is 1,3-difluoro-2-isothiocyanato-5-[4-(4-methylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-isothiocyanato-5-[4-(4-methylphenyl)phenyl]benzene
PubChem CID20588878
Molecular FormulaC20H13F2NS
Molecular Weight337.39 g/mol
Exact Mass337.07
IUPAC Name1,3-difluoro-2-isothiocyanato-5-[4-(4-methylphenyl)phenyl]benzene
SMILESCc1ccc(-c2ccc(-c3cc(F)c(N=C=S)c(F)c3)cc2)cc1
InChIInChI=1S/C20H13F2NS/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(21)20(23-12-24)19(22)11-17/h2-11H,1H3
InChIKeyRRPDKFIGOWAIEG-UHFFFAOYSA-N
XLogP6.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.39
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3-difluoro-2-isothiocyanato-5-[4-(4-methylphenyl)phenyl]benzene?
The IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[4-(4-methylphenyl)phenyl]benzene (CID 20588878) is 1,3-difluoro-2-isothiocyanato-5-[4-(4-methylphenyl)phenyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-isothiocyanato-5-[4-(4-methylphenyl)phenyl]benzene?
The canonical SMILES for 1,3-difluoro-2-isothiocyanato-5-[4-(4-methylphenyl)phenyl]benzene is Cc1ccc(-c2ccc(-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)phenyl]benzene?
The InChIKey is RRPDKFIGOWAIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2NS/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(21)20(23-12-24)19(22)11-17/h2-11H,1H3.
What are the key properties of 1,3-difluoro-2-isothiocyanato-5-[4-(4-methylphenyl)phenyl]benzene?
1,3-difluoro-2-isothiocyanato-5-[4-(4-methylphenyl)phenyl]benzene has a molecular weight of 337.39 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-isothiocyanato-5-[4-(4-methylphenyl)phenyl]benzene is sourced from PubChem (CID 20588878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).