2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid

C8H13F3N2O3 — CID 16792915

IUPAC2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
SMILESCCCC(NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3/c1-2-3-5(6(14)15)13-7(16)12-4-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyVJLHORWWKLBWFB-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.10
Rot. Bonds5

About 2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid

2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid (PubChem CID 16792915) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
PubChem CID16792915
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
SMILESCCCC(NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3/c1-2-3-5(6(14)15)13-7(16)12-4-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyVJLHORWWKLBWFB-UHFFFAOYSA-N
XLogP1.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid?
The IUPAC name of 2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid (CID 16792915) is 2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid is CCCC(NC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid?
The InChIKey is VJLHORWWKLBWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-2-3-5(6(14)15)13-7(16)12-4-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid?
2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid has a molecular weight of 242.20 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 16792915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).