2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H19F3N2O3 — CID 79257938

IUPAC2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)N1CCCCCC1)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)9-16(8-11(19)20)7-10(18)17-5-3-1-2-4-6-17/h1-9H2,(H,19,20)
InChIKeyBIKNVQSHCQBGMQ-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.34
Rot. Bonds5

About 2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257938) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257938
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)N1CCCCCC1)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)9-16(8-11(19)20)7-10(18)17-5-3-1-2-4-6-17/h1-9H2,(H,19,20)
InChIKeyBIKNVQSHCQBGMQ-UHFFFAOYSA-N
XLogP1.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

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Related Compounds

2-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257704
2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone
CID 107494809
2-[azepane-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258890
2-[[2-(azocan-1-yl)-2-oxoethyl]-propylamino]acetic acid
CID 61006933
2-[[2-[4,7-bis[2-[bis(carboxymethyl)amino]acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 10304966
2-[[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258592
1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone
CID 55010945
2-[bis(2-hydroxyethyl)amino]-1-piperidin-1-ylethanone
CID 60686615
3-[ethyl-(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 54899793
3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010359
1-piperidin-1-yl-2-(2,2,2-trifluoroethylamino)ethanone
CID 28596000
2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 107494811

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257938) is 2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(=O)N1CCCCCC1)CC(F)(F)F.
What is the InChIKey of 2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is BIKNVQSHCQBGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)9-16(8-11(19)20)7-10(18)17-5-3-1-2-4-6-17/h1-9H2,(H,19,20).
What are the key properties of 2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 296.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).