2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid

C13H13F3N2O2 — CID 167857165

IUPAC2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cccc2[nH]ccc12)CC(F)(F)F
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)8-18(7-12(19)20)6-9-2-1-3-11-10(9)4-5-17-11/h1-5,17H,6-8H2,(H,19,20)
InChIKeyXGQHOIKFXFCLPN-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.62
Rot. Bonds5

About 2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 167857165) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID167857165
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cccc2[nH]ccc12)CC(F)(F)F
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)8-18(7-12(19)20)6-9-2-1-3-11-10(9)4-5-17-11/h1-5,17H,6-8H2,(H,19,20)
InChIKeyXGQHOIKFXFCLPN-UHFFFAOYSA-N
XLogP2.62
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 167857165) is 2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(Cc1cccc2[nH]ccc12)CC(F)(F)F.
What is the InChIKey of 2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is XGQHOIKFXFCLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c14-13(15,16)8-18(7-12(19)20)6-9-2-1-3-11-10(9)4-5-17-11/h1-5,17H,6-8H2,(H,19,20).
What are the key properties of 2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 286.25 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 167857165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).