2-[4-(dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H20F3N3O3 — CID 79266660

IUPAC2-[4-(dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(CCN(C)C)NC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H20F3N3O3/c1-8(4-5-16(2)3)15-10(20)17(6-9(18)19)7-11(12,13)14/h8H,4-7H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyVCGNOLOSPKQJDV-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.99
Rot. Bonds7

About 2-[4-(dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[4-(dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266660) has the molecular formula C11H20F3N3O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266660
Molecular FormulaC11H20F3N3O3
Molecular Weight299.29 g/mol
Exact Mass299.15
IUPAC Name2-[4-(dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(CCN(C)C)NC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H20F3N3O3/c1-8(4-5-16(2)3)15-10(20)17(6-9(18)19)7-11(12,13)14/h8H,4-7H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyVCGNOLOSPKQJDV-UHFFFAOYSA-N
XLogP0.99
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266660) is 2-[4-(dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(CCN(C)C)NC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[4-(dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is VCGNOLOSPKQJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O3/c1-8(4-5-16(2)3)15-10(20)17(6-9(18)19)7-11(12,13)14/h8H,4-7H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 2-[4-(dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[4-(dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 299.29 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).