4-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanoic acid

C9H14F3NO3 — CID 110834694

IUPAC4-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCC(C)CC(C(=O)O)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-5(2)4-6(7(14)15)13(3)8(16)9(10,11)12/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyUHZFSZMQPVRQQS-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.51
Rot. Bonds4

About 4-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanoic acid

4-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanoic acid (PubChem CID 110834694) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 4-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanoic acid
PubChem CID110834694
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name4-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCC(C)CC(C(=O)O)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-5(2)4-6(7(14)15)13(3)8(16)9(10,11)12/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyUHZFSZMQPVRQQS-UHFFFAOYSA-N
XLogP1.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanoic acid (CID 110834694) is 4-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanoic acid is CC(C)CC(C(=O)O)N(C)C(=O)C(F)(F)F.
What is the InChIKey of 4-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The InChIKey is UHZFSZMQPVRQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-5(2)4-6(7(14)15)13(3)8(16)9(10,11)12/h5-6H,4H2,1-3H3,(H,14,15).
What are the key properties of 4-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanoic acid?
4-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]pentanoic acid is sourced from PubChem (CID 110834694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).