tert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate

C14H22F3NO3 — CID 58398161

IUPACtert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H22F3NO3/c1-13(2,3)21-11(19)8-9-4-6-10(7-5-9)18-12(20)14(15,16)17/h9-10H,4-8H2,1-3H3,(H,18,20)
InChIKeyCLUFFGNFNNWZDH-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate

tert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate (PubChem CID 58398161) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate
PubChem CID58398161
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Nametert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H22F3NO3/c1-13(2,3)21-11(19)8-9-4-6-10(7-5-9)18-12(20)14(15,16)17/h9-10H,4-8H2,1-3H3,(H,18,20)
InChIKeyCLUFFGNFNNWZDH-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate (CID 58398161) is tert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate is CC(C)(C)OC(=O)CC1CCC(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate?
The InChIKey is CLUFFGNFNNWZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-13(2,3)21-11(19)8-9-4-6-10(7-5-9)18-12(20)14(15,16)17/h9-10H,4-8H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate?
tert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate has a molecular weight of 309.33 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate is sourced from PubChem (CID 58398161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).