[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate

C16H16ClF6NO4S — CID 86656575

IUPAC[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate
SMILESO=C(NC1CCC(COS(=O)(=O)C(F)(F)F)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H16ClF6NO4S/c17-13-6-3-10(15(18,19)20)7-12(13)14(25)24-11-4-1-9(2-5-11)8-28-29(26,27)16(21,22)23/h3,6-7,9,11H,1-2,4-5,8H2,(H,24,25)
InChIKeyNDTJLWCFULCDNA-UHFFFAOYSA-N
MW467.82 g/mol
LogP4.51
Rot. Bonds5

About [4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate

[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate (PubChem CID 86656575) has the molecular formula C16H16ClF6NO4S and a molecular weight of 467.82 g/mol. Its IUPAC name is [4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate
PubChem CID86656575
Molecular FormulaC16H16ClF6NO4S
Molecular Weight467.82 g/mol
Exact Mass467.04
IUPAC Name[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate
SMILESO=C(NC1CCC(COS(=O)(=O)C(F)(F)F)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H16ClF6NO4S/c17-13-6-3-10(15(18,19)20)7-12(13)14(25)24-11-4-1-9(2-5-11)8-28-29(26,27)16(21,22)23/h3,6-7,9,11H,1-2,4-5,8H2,(H,24,25)
InChIKeyNDTJLWCFULCDNA-UHFFFAOYSA-N
XLogP4.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.82
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate?
The IUPAC name of [4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate (CID 86656575) is [4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate?
The canonical SMILES for [4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate is O=C(NC1CCC(COS(=O)(=O)C(F)(F)F)CC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate?
The InChIKey is NDTJLWCFULCDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF6NO4S/c17-13-6-3-10(15(18,19)20)7-12(13)14(25)24-11-4-1-9(2-5-11)8-28-29(26,27)16(21,22)23/h3,6-7,9,11H,1-2,4-5,8H2,(H,24,25).
What are the key properties of [4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate?
[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate has a molecular weight of 467.82 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 86656575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).