ethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate

C15H24F3NO3 — CID 134208555

IUPACethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(NC(=O)C(C)(C)C(F)(F)F)CC1
InChIInChI=1S/C15H24F3NO3/c1-4-22-12(20)9-10-5-7-11(8-6-10)19-13(21)14(2,3)15(16,17)18/h10-11H,4-9H2,1-3H3,(H,19,21)
InChIKeyMKCAKHHKHUWSDA-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.20
Rot. Bonds5

About ethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate

ethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate (PubChem CID 134208555) has the molecular formula C15H24F3NO3 and a molecular weight of 323.36 g/mol. Its IUPAC name is ethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate
PubChem CID134208555
Molecular FormulaC15H24F3NO3
Molecular Weight323.36 g/mol
Exact Mass323.17
IUPAC Nameethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(NC(=O)C(C)(C)C(F)(F)F)CC1
InChIInChI=1S/C15H24F3NO3/c1-4-22-12(20)9-10-5-7-11(8-6-10)19-13(21)14(2,3)15(16,17)18/h10-11H,4-9H2,1-3H3,(H,19,21)
InChIKeyMKCAKHHKHUWSDA-UHFFFAOYSA-N
XLogP3.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate (CID 134208555) is ethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate is CCOC(=O)CC1CCC(NC(=O)C(C)(C)C(F)(F)F)CC1.
What is the InChIKey of ethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate?
The InChIKey is MKCAKHHKHUWSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3NO3/c1-4-22-12(20)9-10-5-7-11(8-6-10)19-13(21)14(2,3)15(16,17)18/h10-11H,4-9H2,1-3H3,(H,19,21).
What are the key properties of ethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate?
ethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate has a molecular weight of 323.36 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate is sourced from PubChem (CID 134208555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).