1,1,1-trifluoro-N-[(4-fluoro-2-iodo-6-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]methanesulfonamide

C16H13F5INO2S — CID 134948719

IUPAC1,1,1-trifluoro-N-[(4-fluoro-2-iodo-6-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]methanesulfonamide
SMILESCc1cc(F)ccc1C(NS(=O)(=O)C(F)(F)F)c1c(C)cc(F)cc1I
InChIInChI=1S/C16H13F5INO2S/c1-8-5-10(17)3-4-12(8)15(23-26(24,25)16(19,20)21)14-9(2)6-11(18)7-13(14)22/h3-7,15,23H,1-2H3
InChIKeyZDINTHGXIRJEDH-UHFFFAOYSA-N
MW505.25 g/mol
LogP4.71
Rot. Bonds4

About 1,1,1-trifluoro-N-[(4-fluoro-2-iodo-6-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]methanesulfonamide

1,1,1-trifluoro-N-[(4-fluoro-2-iodo-6-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]methanesulfonamide (PubChem CID 134948719) has the molecular formula C16H13F5INO2S and a molecular weight of 505.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(4-fluoro-2-iodo-6-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(4-fluoro-2-iodo-6-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]methanesulfonamide
PubChem CID134948719
Molecular FormulaC16H13F5INO2S
Molecular Weight505.25 g/mol
Exact Mass504.96
IUPAC Name1,1,1-trifluoro-N-[(4-fluoro-2-iodo-6-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]methanesulfonamide
SMILESCc1cc(F)ccc1C(NS(=O)(=O)C(F)(F)F)c1c(C)cc(F)cc1I
InChIInChI=1S/C16H13F5INO2S/c1-8-5-10(17)3-4-12(8)15(23-26(24,25)16(19,20)21)14-9(2)6-11(18)7-13(14)22/h3-7,15,23H,1-2H3
InChIKeyZDINTHGXIRJEDH-UHFFFAOYSA-N
XLogP4.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.25
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(4-fluoro-2-iodo-6-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(4-fluoro-2-iodo-6-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]methanesulfonamide (CID 134948719) is 1,1,1-trifluoro-N-[(4-fluoro-2-iodo-6-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(4-fluoro-2-iodo-6-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(4-fluoro-2-iodo-6-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]methanesulfonamide is Cc1cc(F)ccc1C(NS(=O)(=O)C(F)(F)F)c1c(C)cc(F)cc1I.
What is the InChIKey of 1,1,1-trifluoro-N-[(4-fluoro-2-iodo-6-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]methanesulfonamide?
The InChIKey is ZDINTHGXIRJEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5INO2S/c1-8-5-10(17)3-4-12(8)15(23-26(24,25)16(19,20)21)14-9(2)6-11(18)7-13(14)22/h3-7,15,23H,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-[(4-fluoro-2-iodo-6-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]methanesulfonamide?
1,1,1-trifluoro-N-[(4-fluoro-2-iodo-6-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]methanesulfonamide has a molecular weight of 505.25 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(4-fluoro-2-iodo-6-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 134948719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).