4-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

C9H15F3N2O3 — CID 60890839

IUPAC4-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-13(5-3-4-7(15)16)8(17)14(2)6-9(10,11)12/h3-6H2,1-2H3,(H,15,16)
InChIKeyUBYHYGAOYBAZNG-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.40
Rot. Bonds5

About 4-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

4-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (PubChem CID 60890839) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 4-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
PubChem CID60890839
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name4-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-13(5-3-4-7(15)16)8(17)14(2)6-9(10,11)12/h3-6H2,1-2H3,(H,15,16)
InChIKeyUBYHYGAOYBAZNG-UHFFFAOYSA-N
XLogP1.40
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (CID 60890839) is 4-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is CN(CCCC(=O)O)C(=O)N(C)CC(F)(F)F.
What is the InChIKey of 4-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The InChIKey is UBYHYGAOYBAZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-13(5-3-4-7(15)16)8(17)14(2)6-9(10,11)12/h3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
4-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid has a molecular weight of 256.22 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 60890839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).