2-[2-(tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane

C14H23F6NO3 — CID 144592690

IUPAC2-[2-(tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane
SMILESCC(C)(C)NC(=O)CC(CCC(F)(F)F)C(=O)O.CCC(F)(F)F
InChIInChI=1S/C11H18F3NO3.C3H5F3/c1-10(2,3)15-8(16)6-7(9(17)18)4-5-11(12,13)14;1-2-3(4,5)6/h7H,4-6H2,1-3H3,(H,15,16)(H,17,18);2H2,1H3
InChIKeyNEUCMSYZOYGXIF-UHFFFAOYSA-N
MW367.33 g/mol
LogP4.29
Rot. Bonds5

About 2-[2-(tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane

2-[2-(tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane (PubChem CID 144592690) has the molecular formula C14H23F6NO3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane.

Molecular Properties

Compound Name2-[2-(tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane
PubChem CID144592690
Molecular FormulaC14H23F6NO3
Molecular Weight367.33 g/mol
Exact Mass367.16
IUPAC Name2-[2-(tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane
SMILESCC(C)(C)NC(=O)CC(CCC(F)(F)F)C(=O)O.CCC(F)(F)F
InChIInChI=1S/C11H18F3NO3.C3H5F3/c1-10(2,3)15-8(16)6-7(9(17)18)4-5-11(12,13)14;1-2-3(4,5)6/h7H,4-6H2,1-3H3,(H,15,16)(H,17,18);2H2,1H3
InChIKeyNEUCMSYZOYGXIF-UHFFFAOYSA-N
XLogP4.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane?
The IUPAC name of 2-[2-(tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane (CID 144592690) is 2-[2-(tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane.
What is the SMILES notation for 2-[2-(tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane?
The canonical SMILES for 2-[2-(tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane is CC(C)(C)NC(=O)CC(CCC(F)(F)F)C(=O)O.CCC(F)(F)F.
What is the InChIKey of 2-[2-(tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane?
The InChIKey is NEUCMSYZOYGXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3.C3H5F3/c1-10(2,3)15-8(16)6-7(9(17)18)4-5-11(12,13)14;1-2-3(4,5)6/h7H,4-6H2,1-3H3,(H,15,16)(H,17,18);2H2,1H3.
What are the key properties of 2-[2-(tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane?
2-[2-(tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane has a molecular weight of 367.33 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane is sourced from PubChem (CID 144592690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).