1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene

C20H13F2NS — CID 20588873

IUPAC1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene
SMILESCc1cc(F)c(-c2ccc(-c3ccc(N=C=S)cc3)cc2)c(F)c1
InChIInChI=1S/C20H13F2NS/c1-13-10-18(21)20(19(22)11-13)16-4-2-14(3-5-16)15-6-8-17(9-7-15)23-12-24/h2-11H,1H3
InChIKeyXYAFGKXBRKQLNR-UHFFFAOYSA-N
MW337.39 g/mol
LogP6.34
Rot. Bonds3

About 1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene

1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene (PubChem CID 20588873) has the molecular formula C20H13F2NS and a molecular weight of 337.39 g/mol. Its IUPAC name is 1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene.

Molecular Properties

Compound Name1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene
PubChem CID20588873
Molecular FormulaC20H13F2NS
Molecular Weight337.39 g/mol
Exact Mass337.07
IUPAC Name1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene
SMILESCc1cc(F)c(-c2ccc(-c3ccc(N=C=S)cc3)cc2)c(F)c1
InChIInChI=1S/C20H13F2NS/c1-13-10-18(21)20(19(22)11-13)16-4-2-14(3-5-16)15-6-8-17(9-7-15)23-12-24/h2-11H,1H3
InChIKeyXYAFGKXBRKQLNR-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-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene?
The IUPAC name of 1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene (CID 20588873) is 1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene.
What is the SMILES notation for 1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene?
The canonical SMILES for 1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene is Cc1cc(F)c(-c2ccc(-c3ccc(N=C=S)cc3)cc2)c(F)c1.
What is the InChIKey of 1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene?
The InChIKey is XYAFGKXBRKQLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2NS/c1-13-10-18(21)20(19(22)11-13)16-4-2-14(3-5-16)15-6-8-17(9-7-15)23-12-24/h2-11H,1H3.
What are the key properties of 1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene?
1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene 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-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene is sourced from PubChem (CID 20588873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).