1,3-difluoro-2-isothiocyanato-5-(4-propylphenyl)benzene

C16H13F2NS — CID 18521105

IUPAC1,3-difluoro-2-isothiocyanato-5-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2cc(F)c(N=C=S)c(F)c2)cc1
InChIInChI=1S/C16H13F2NS/c1-2-3-11-4-6-12(7-5-11)13-8-14(17)16(19-10-20)15(18)9-13/h4-9H,2-3H2,1H3
InChIKeyRUWPFJRGQGDXFJ-UHFFFAOYSA-N
MW289.35 g/mol
LogP5.32
Rot. Bonds4

About 1,3-difluoro-2-isothiocyanato-5-(4-propylphenyl)benzene

1,3-difluoro-2-isothiocyanato-5-(4-propylphenyl)benzene (PubChem CID 18521105) has the molecular formula C16H13F2NS and a molecular weight of 289.35 g/mol. Its IUPAC name is 1,3-difluoro-2-isothiocyanato-5-(4-propylphenyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-2-isothiocyanato-5-(4-propylphenyl)benzene
PubChem CID18521105
Molecular FormulaC16H13F2NS
Molecular Weight289.35 g/mol
Exact Mass289.07
IUPAC Name1,3-difluoro-2-isothiocyanato-5-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2cc(F)c(N=C=S)c(F)c2)cc1
InChIInChI=1S/C16H13F2NS/c1-2-3-11-4-6-12(7-5-11)13-8-14(17)16(19-10-20)15(18)9-13/h4-9H,2-3H2,1H3
InChIKeyRUWPFJRGQGDXFJ-UHFFFAOYSA-N
XLogP5.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.35
LogP ≤ 55.32
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-propylphenyl)benzene?
The IUPAC name of 1,3-difluoro-2-isothiocyanato-5-(4-propylphenyl)benzene (CID 18521105) is 1,3-difluoro-2-isothiocyanato-5-(4-propylphenyl)benzene.
What is the SMILES notation for 1,3-difluoro-2-isothiocyanato-5-(4-propylphenyl)benzene?
The canonical SMILES for 1,3-difluoro-2-isothiocyanato-5-(4-propylphenyl)benzene is CCCc1ccc(-c2cc(F)c(N=C=S)c(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-2-isothiocyanato-5-(4-propylphenyl)benzene?
The InChIKey is RUWPFJRGQGDXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NS/c1-2-3-11-4-6-12(7-5-11)13-8-14(17)16(19-10-20)15(18)9-13/h4-9H,2-3H2,1H3.
What are the key properties of 1,3-difluoro-2-isothiocyanato-5-(4-propylphenyl)benzene?
1,3-difluoro-2-isothiocyanato-5-(4-propylphenyl)benzene has a molecular weight of 289.35 g/mol, XLogP of 5.32, 4 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-propylphenyl)benzene is sourced from PubChem (CID 18521105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).