2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid

C9H15F3N2O3 — CID 61184335

IUPAC2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
SMILESCCCC(C)(NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-3-4-8(2,6(15)16)14-7(17)13-5-9(10,11)12/h3-5H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyGTGASOIGVVOPBM-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.49
Rot. Bonds5

About 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid

2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid (PubChem CID 61184335) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
PubChem CID61184335
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
SMILESCCCC(C)(NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-3-4-8(2,6(15)16)14-7(17)13-5-9(10,11)12/h3-5H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyGTGASOIGVVOPBM-UHFFFAOYSA-N
XLogP1.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid?
The IUPAC name of 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid (CID 61184335) is 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid is CCCC(C)(NC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid?
The InChIKey is GTGASOIGVVOPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-3-4-8(2,6(15)16)14-7(17)13-5-9(10,11)12/h3-5H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid?
2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid has a molecular weight of 256.22 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 61184335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).