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

C10H17F3N2O3 — CID 79258372

IUPAC2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCCCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-2-3-4-5-14-9(18)15(6-8(16)17)7-10(11,12)13/h2-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyIYCAPFKICBAOBD-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.84
Rot. Bonds7

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

2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258372) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258372
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCCCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-2-3-4-5-14-9(18)15(6-8(16)17)7-10(11,12)13/h2-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyIYCAPFKICBAOBD-UHFFFAOYSA-N
XLogP1.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265962
2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264664
2-[2-ethoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265881
2-[(2-amino-2-oxoethyl)-(pentylcarbamoyl)amino]acetic acid
CID 107437318
2-[2-ethylhexylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 103995571
2-[2,2,2-trifluoroethyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 79266783
2-[butylcarbamoyl(propyl)amino]acetic acid
CID 61008492
2-[2-(dimethylsulfamoyl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106341305
2-[2-(2-methoxyethoxy)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266737
2-[(2-methoxy-2-oxoethyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258950
2-[2,3-dimethylbutylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266291
2-[[2-(dimethylamino)-2-methylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266284

Frequently Asked Questions

What is the IUPAC name of 2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258372) is 2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is CCCCCNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is IYCAPFKICBAOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-2-3-4-5-14-9(18)15(6-8(16)17)7-10(11,12)13/h2-7H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 270.25 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).