[4-[bis(2,2,2-trifluoroacetyl)amino]cyclohexyl] 2,2,2-trifluoroacetate

C12H10F9NO4 — CID 91697598

IUPAC[4-[bis(2,2,2-trifluoroacetyl)amino]cyclohexyl] 2,2,2-trifluoroacetate
SMILESO=C(OC1CCC(N(C(=O)C(F)(F)F)C(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C12H10F9NO4/c13-10(14,15)7(23)22(8(24)11(16,17)18)5-1-3-6(4-2-5)26-9(25)12(19,20)21/h5-6H,1-4H2
InChIKeyFEQUHXFFHYSCOG-UHFFFAOYSA-N
MW403.20 g/mol
LogP2.88
Rot. Bonds2

About [4-[bis(2,2,2-trifluoroacetyl)amino]cyclohexyl] 2,2,2-trifluoroacetate

[4-[bis(2,2,2-trifluoroacetyl)amino]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 91697598) has the molecular formula C12H10F9NO4 and a molecular weight of 403.20 g/mol. Its IUPAC name is [4-[bis(2,2,2-trifluoroacetyl)amino]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[bis(2,2,2-trifluoroacetyl)amino]cyclohexyl] 2,2,2-trifluoroacetate
PubChem CID91697598
Molecular FormulaC12H10F9NO4
Molecular Weight403.20 g/mol
Exact Mass403.05
IUPAC Name[4-[bis(2,2,2-trifluoroacetyl)amino]cyclohexyl] 2,2,2-trifluoroacetate
SMILESO=C(OC1CCC(N(C(=O)C(F)(F)F)C(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C12H10F9NO4/c13-10(14,15)7(23)22(8(24)11(16,17)18)5-1-3-6(4-2-5)26-9(25)12(19,20)21/h5-6H,1-4H2
InChIKeyFEQUHXFFHYSCOG-UHFFFAOYSA-N
XLogP2.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.20
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[bis(2,2,2-trifluoroacetyl)amino]cyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[bis(2,2,2-trifluoroacetyl)amino]cyclohexyl] 2,2,2-trifluoroacetate (CID 91697598) is [4-[bis(2,2,2-trifluoroacetyl)amino]cyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[bis(2,2,2-trifluoroacetyl)amino]cyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[bis(2,2,2-trifluoroacetyl)amino]cyclohexyl] 2,2,2-trifluoroacetate is O=C(OC1CCC(N(C(=O)C(F)(F)F)C(=O)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [4-[bis(2,2,2-trifluoroacetyl)amino]cyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is FEQUHXFFHYSCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F9NO4/c13-10(14,15)7(23)22(8(24)11(16,17)18)5-1-3-6(4-2-5)26-9(25)12(19,20)21/h5-6H,1-4H2.
What are the key properties of [4-[bis(2,2,2-trifluoroacetyl)amino]cyclohexyl] 2,2,2-trifluoroacetate?
[4-[bis(2,2,2-trifluoroacetyl)amino]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 403.20 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(2,2,2-trifluoroacetyl)amino]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91697598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).