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

C13H23F3N2O3 — CID 103995571

IUPAC2-[2-ethylhexylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCCC(CC)CNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-3-5-6-10(4-2)7-17-12(21)18(8-11(19)20)9-13(14,15)16/h10H,3-9H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyPFIOAMMKMRNZED-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.86
Rot. Bonds9

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

2-[2-ethylhexylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 103995571) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[2-ethylhexylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-ethylhexylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID103995571
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Name2-[2-ethylhexylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCCC(CC)CNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-3-5-6-10(4-2)7-17-12(21)18(8-11(19)20)9-13(14,15)16/h10H,3-9H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyPFIOAMMKMRNZED-UHFFFAOYSA-N
XLogP2.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-ethylhexylcarbamoyl(propyl)amino]acetic acid
CID 114004349
2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258372
2-[2,3-dimethylbutylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266291
2-[2,2,2-trifluoroethyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 79266783
2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265962
4-[2-ethylhexylcarbamoyl(methyl)amino]butanoic acid
CID 107817325
2-[(2-methoxy-2-oxoethyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258950
2-[2-ethylbutylcarbamoyl(2-methylpropyl)amino]acetic acid
CID 113363878
2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266133
2-[[ethyl(2-ethylbutyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263920
N-(2-ethylhexyl)acetamide;fluoromethane
CID 145149425
2-[2-ethoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265881

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylhexylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2-ethylhexylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 103995571) is 2-[2-ethylhexylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-ethylhexylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2-ethylhexylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is CCCCC(CC)CNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[2-ethylhexylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is PFIOAMMKMRNZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c1-3-5-6-10(4-2)7-17-12(21)18(8-11(19)20)9-13(14,15)16/h10H,3-9H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-[2-ethylhexylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2-ethylhexylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 312.33 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylhexylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 103995571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).