2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid

C11H18F3NO3 — CID 60891736

IUPAC2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N(C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C11H18F3NO3/c1-7(2)10(3,9(17)18)5-8(16)15(4)6-11(12,13)14/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyOBTOIYCGHKEJAK-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.14
Rot. Bonds5

About 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid

2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 60891736) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID60891736
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N(C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C11H18F3NO3/c1-7(2)10(3,9(17)18)5-8(16)15(4)6-11(12,13)14/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyOBTOIYCGHKEJAK-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid (CID 60891736) is 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)N(C)CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is OBTOIYCGHKEJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-7(2)10(3,9(17)18)5-8(16)15(4)6-11(12,13)14/h7H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 269.26 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 60891736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).