2-[2-ethylhexanoyl(2,2,2-trifluoroethyl)amino]acetic acid

C12H20F3NO3 — CID 79258059

IUPAC2-[2-ethylhexanoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCCC(CC)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-3-5-6-9(4-2)11(19)16(7-10(17)18)8-12(13,14)15/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyPIFDVTNFNJFKMN-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.68
Rot. Bonds8

About 2-[2-ethylhexanoyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[2-ethylhexanoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258059) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-[2-ethylhexanoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-ethylhexanoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258059
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name2-[2-ethylhexanoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCCC(CC)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-3-5-6-9(4-2)11(19)16(7-10(17)18)8-12(13,14)15/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyPIFDVTNFNJFKMN-UHFFFAOYSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylhexanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2-ethylhexanoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258059) is 2-[2-ethylhexanoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-ethylhexanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2-ethylhexanoyl(2,2,2-trifluoroethyl)amino]acetic acid is CCCCC(CC)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[2-ethylhexanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is PIFDVTNFNJFKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-3-5-6-9(4-2)11(19)16(7-10(17)18)8-12(13,14)15/h9H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-ethylhexanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2-ethylhexanoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 283.29 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylhexanoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).