4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid

C13H20F3NO3 — CID 103497626

IUPAC4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N(CC(F)(F)F)C(C)C1CC1
InChIInChI=1S/C13H20F3NO3/c1-7(8(2)12(19)20)11(18)17(6-13(14,15)16)9(3)10-4-5-10/h7-10H,4-6H2,1-3H3,(H,19,20)
InChIKeyPCVWXXXTRYEHCZ-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.53
Rot. Bonds6

About 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid

4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103497626) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103497626
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N(CC(F)(F)F)C(C)C1CC1
InChIInChI=1S/C13H20F3NO3/c1-7(8(2)12(19)20)11(18)17(6-13(14,15)16)9(3)10-4-5-10/h7-10H,4-6H2,1-3H3,(H,19,20)
InChIKeyPCVWXXXTRYEHCZ-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid (CID 103497626) is 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)N(CC(F)(F)F)C(C)C1CC1.
What is the InChIKey of 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is PCVWXXXTRYEHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-7(8(2)12(19)20)11(18)17(6-13(14,15)16)9(3)10-4-5-10/h7-10H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103497626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).