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

C14H24F3NO3 — CID 60950075

IUPAC2-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)CN(CC(F)(F)F)C(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C14H24F3NO3/c1-9(2)7-18(8-14(15,16)17)11(19)6-13(5,10(3)4)12(20)21/h9-10H,6-8H2,1-5H3,(H,20,21)
InChIKeyMRHRMJCCALTBJD-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.17
Rot. Bonds7

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

2-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 60950075) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID60950075
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Name2-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)CN(CC(F)(F)F)C(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C14H24F3NO3/c1-9(2)7-18(8-14(15,16)17)11(19)6-13(5,10(3)4)12(20)21/h9-10H,6-8H2,1-5H3,(H,20,21)
InChIKeyMRHRMJCCALTBJD-UHFFFAOYSA-N
XLogP3.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid (CID 60950075) is 2-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid is CC(C)CN(CC(F)(F)F)C(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is MRHRMJCCALTBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-9(2)7-18(8-14(15,16)17)11(19)6-13(5,10(3)4)12(20)21/h9-10H,6-8H2,1-5H3,(H,20,21).
What are the key properties of 2-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 60950075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).