3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid

C12H21F3N2O3 — CID 65263752

IUPAC3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H21F3N2O3/c1-6-17(7-12(13,14)15)9(20)16-11(4,5)10(2,3)8(18)19/h6-7H2,1-5H3,(H,16,20)(H,18,19)
InChIKeyUPIZEWXXIGHUPU-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.47
Rot. Bonds5

About 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid

3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid (PubChem CID 65263752) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid
PubChem CID65263752
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Name3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H21F3N2O3/c1-6-17(7-12(13,14)15)9(20)16-11(4,5)10(2,3)8(18)19/h6-7H2,1-5H3,(H,16,20)(H,18,19)
InChIKeyUPIZEWXXIGHUPU-UHFFFAOYSA-N
XLogP2.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid (CID 65263752) is 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid is CCN(CC(F)(F)F)C(=O)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is UPIZEWXXIGHUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-6-17(7-12(13,14)15)9(20)16-11(4,5)10(2,3)8(18)19/h6-7H2,1-5H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid?
3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 298.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65263752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).