1-(10-isothiocyanatodecyl)-2-(trifluoromethyl)benzene

C18H24F3NS — CID 118524733

IUPAC1-(10-isothiocyanatodecyl)-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccccc1CCCCCCCCCCN=C=S
InChIInChI=1S/C18H24F3NS/c19-18(20,21)17-13-9-8-12-16(17)11-7-5-3-1-2-4-6-10-14-22-15-23/h8-9,12-13H,1-7,10-11,14H2
InChIKeyCNRUTCSSFQYQEB-UHFFFAOYSA-N
MW343.46 g/mol
LogP6.47
Rot. Bonds11

About 1-(10-isothiocyanatodecyl)-2-(trifluoromethyl)benzene

1-(10-isothiocyanatodecyl)-2-(trifluoromethyl)benzene (PubChem CID 118524733) has the molecular formula C18H24F3NS and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-(10-isothiocyanatodecyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(10-isothiocyanatodecyl)-2-(trifluoromethyl)benzene
PubChem CID118524733
Molecular FormulaC18H24F3NS
Molecular Weight343.46 g/mol
Exact Mass343.16
IUPAC Name1-(10-isothiocyanatodecyl)-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccccc1CCCCCCCCCCN=C=S
InChIInChI=1S/C18H24F3NS/c19-18(20,21)17-13-9-8-12-16(17)11-7-5-3-1-2-4-6-10-14-22-15-23/h8-9,12-13H,1-7,10-11,14H2
InChIKeyCNRUTCSSFQYQEB-UHFFFAOYSA-N
XLogP6.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.46
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(10-isothiocyanatodecyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(10-isothiocyanatodecyl)-2-(trifluoromethyl)benzene (CID 118524733) is 1-(10-isothiocyanatodecyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(10-isothiocyanatodecyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(10-isothiocyanatodecyl)-2-(trifluoromethyl)benzene is FC(F)(F)c1ccccc1CCCCCCCCCCN=C=S.
What is the InChIKey of 1-(10-isothiocyanatodecyl)-2-(trifluoromethyl)benzene?
The InChIKey is CNRUTCSSFQYQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NS/c19-18(20,21)17-13-9-8-12-16(17)11-7-5-3-1-2-4-6-10-14-22-15-23/h8-9,12-13H,1-7,10-11,14H2.
What are the key properties of 1-(10-isothiocyanatodecyl)-2-(trifluoromethyl)benzene?
1-(10-isothiocyanatodecyl)-2-(trifluoromethyl)benzene has a molecular weight of 343.46 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-isothiocyanatodecyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 118524733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).