2-[[2-(cyclohexylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H19F3N2O3 — CID 79266489

IUPAC2-[[2-(cyclohexylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)NC1CCCCC1)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)8-17(7-11(19)20)6-10(18)16-9-4-2-1-3-5-9/h9H,1-8H2,(H,16,18)(H,19,20)
InChIKeyWJSQDJPWUXIGHS-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.38
Rot. Bonds6

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

2-[[2-(cyclohexylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266489) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-[[2-(cyclohexylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(cyclohexylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266489
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name2-[[2-(cyclohexylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)NC1CCCCC1)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)8-17(7-11(19)20)6-10(18)16-9-4-2-1-3-5-9/h9H,1-8H2,(H,16,18)(H,19,20)
InChIKeyWJSQDJPWUXIGHS-UHFFFAOYSA-N
XLogP1.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclohexylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(cyclohexylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266489) is 2-[[2-(cyclohexylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(cyclohexylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(cyclohexylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(=O)NC1CCCCC1)CC(F)(F)F.
What is the InChIKey of 2-[[2-(cyclohexylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is WJSQDJPWUXIGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)8-17(7-11(19)20)6-10(18)16-9-4-2-1-3-5-9/h9H,1-8H2,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(cyclohexylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(cyclohexylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 296.29 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohexylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).