2-(2,2,2-trifluoroethylcarbamoylamino)hexanoic acid

C9H15F3N2O3 — CID 61184148

IUPAC2-(2,2,2-trifluoroethylcarbamoylamino)hexanoic acid
SMILESCCCCC(NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-2-3-4-6(7(15)16)14-8(17)13-5-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyGDMPTJICUMVOAE-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.49
Rot. Bonds6

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

2-(2,2,2-trifluoroethylcarbamoylamino)hexanoic acid (PubChem CID 61184148) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylcarbamoylamino)hexanoic acid
PubChem CID61184148
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-(2,2,2-trifluoroethylcarbamoylamino)hexanoic acid
SMILESCCCCC(NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-2-3-4-6(7(15)16)14-8(17)13-5-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyGDMPTJICUMVOAE-UHFFFAOYSA-N
XLogP1.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.49
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)hexanoic acid?
The IUPAC name of 2-(2,2,2-trifluoroethylcarbamoylamino)hexanoic acid (CID 61184148) is 2-(2,2,2-trifluoroethylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethylcarbamoylamino)hexanoic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethylcarbamoylamino)hexanoic acid is CCCCC(NC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-(2,2,2-trifluoroethylcarbamoylamino)hexanoic acid?
The InChIKey is GDMPTJICUMVOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-2-3-4-6(7(15)16)14-8(17)13-5-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(2,2,2-trifluoroethylcarbamoylamino)hexanoic acid?
2-(2,2,2-trifluoroethylcarbamoylamino)hexanoic acid has a molecular weight of 256.22 g/mol, XLogP of 1.49, 6 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)hexanoic acid is sourced from PubChem (CID 61184148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).