2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid

C8H10F3NO3 — CID 79275243

IUPAC2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)CC(O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-2-3-12(5-7(14)15)4-6(13)8(9,10)11/h1,6,13H,3-5H2,(H,14,15)
InChIKeyMPDPGOVJHQOBBF-UHFFFAOYSA-N
MW225.17 g/mol
LogP-0.07
Rot. Bonds5

About 2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid

2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid (PubChem CID 79275243) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is 2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
PubChem CID79275243
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)CC(O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-2-3-12(5-7(14)15)4-6(13)8(9,10)11/h1,6,13H,3-5H2,(H,14,15)
InChIKeyMPDPGOVJHQOBBF-UHFFFAOYSA-N
XLogP-0.07
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[carboxymethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
CID 63901716
2-[2-(dimethylamino)ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
CID 107426053
2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
CID 63900475
3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid
CID 82330647
2-[(2-hydroxy-2-methylpropyl)-prop-2-ynylamino]acetic acid
CID 79274217
2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid
CID 79283378
2-[[2-[ethyl(methyl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79274369
2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 105404684
2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid
CID 79287703
2-[octyl(prop-2-ynyl)amino]acetic acid
CID 79283704
2-[pent-4-enyl(prop-2-ynyl)amino]acetic acid
CID 79274046
2-[(1-hydroxycyclopentyl)methyl-prop-2-ynylamino]acetic acid
CID 79284874

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid?
The IUPAC name of 2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid (CID 79275243) is 2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid is C#CCN(CC(=O)O)CC(O)C(F)(F)F.
What is the InChIKey of 2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid?
The InChIKey is MPDPGOVJHQOBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-2-3-12(5-7(14)15)4-6(13)8(9,10)11/h1,6,13H,3-5H2,(H,14,15).
What are the key properties of 2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid?
2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid has a molecular weight of 225.17 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid is sourced from PubChem (CID 79275243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).