4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid

C12H20F3NO3 — CID 65302073

IUPAC4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C12H20F3NO3/c1-4-5-6-16(8-12(13,14)15)9(17)7-11(2,3)10(18)19/h4-8H2,1-3H3,(H,18,19)
InChIKeyZNFGSKRHMAVNLP-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.68
Rot. Bonds7

About 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid

4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65302073) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65302073
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C12H20F3NO3/c1-4-5-6-16(8-12(13,14)15)9(17)7-11(2,3)10(18)19/h4-8H2,1-3H3,(H,18,19)
InChIKeyZNFGSKRHMAVNLP-UHFFFAOYSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid (CID 65302073) is 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid is CCCCN(CC(F)(F)F)C(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ZNFGSKRHMAVNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-4-5-6-16(8-12(13,14)15)9(17)7-11(2,3)10(18)19/h4-8H2,1-3H3,(H,18,19).
What are the key properties of 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65302073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).