[1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate

C16H20F3NO4S — CID 100946582

IUPAC[1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(NC(=O)C(F)(F)F)CCCCC2)cc1
InChIInChI=1S/C16H20F3NO4S/c1-12-5-7-13(8-6-12)25(22,23)24-11-15(9-3-2-4-10-15)20-14(21)16(17,18)19/h5-8H,2-4,9-11H2,1H3,(H,20,21)
InChIKeyGTHXFEFKACAHGL-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.08
Rot. Bonds5

About [1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate

[1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate (PubChem CID 100946582) has the molecular formula C16H20F3NO4S and a molecular weight of 379.40 g/mol. Its IUPAC name is [1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate
PubChem CID100946582
Molecular FormulaC16H20F3NO4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Name[1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(NC(=O)C(F)(F)F)CCCCC2)cc1
InChIInChI=1S/C16H20F3NO4S/c1-12-5-7-13(8-6-12)25(22,23)24-11-15(9-3-2-4-10-15)20-14(21)16(17,18)19/h5-8H,2-4,9-11H2,1H3,(H,20,21)
InChIKeyGTHXFEFKACAHGL-UHFFFAOYSA-N
XLogP3.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
[1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate
CID 165353107
(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 135152125
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 14936071
[3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate
CID 85346417
(4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate
CID 157477920
N-(1-ethylcyclobutyl)-2,2,2-trifluoroacetamide
CID 115673150
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
CID 86771885
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913

Frequently Asked Questions

What is the IUPAC name of [1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate (CID 100946582) is [1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(NC(=O)C(F)(F)F)CCCCC2)cc1.
What is the InChIKey of [1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate?
The InChIKey is GTHXFEFKACAHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4S/c1-12-5-7-13(8-6-12)25(22,23)24-11-15(9-3-2-4-10-15)20-14(21)16(17,18)19/h5-8H,2-4,9-11H2,1H3,(H,20,21).
What are the key properties of [1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate?
[1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate has a molecular weight of 379.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 100946582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).