2-[butan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid

C9H15F3N2O3 — CID 61186108

IUPAC2-[butan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-3-6(2)14(4-7(15)16)8(17)13-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyKXJBROVWDQZVSS-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.44
Rot. Bonds5

About 2-[butan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid

2-[butan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid (PubChem CID 61186108) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[butan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
PubChem CID61186108
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-[butan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-3-6(2)14(4-7(15)16)8(17)13-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyKXJBROVWDQZVSS-UHFFFAOYSA-N
XLogP1.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid (CID 61186108) is 2-[butan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[butan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid?
The InChIKey is KXJBROVWDQZVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-3-6(2)14(4-7(15)16)8(17)13-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-[butan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid?
2-[butan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid has a molecular weight of 256.22 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 61186108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).