3-hydroxy-2-[naphthalene-1-carbonyl(trifluoromethyl)amino]propanoic acid

C15H12F3NO4 — CID 70817547

IUPAC3-hydroxy-2-[naphthalene-1-carbonyl(trifluoromethyl)amino]propanoic acid
SMILESO=C(O)C(CO)N(C(=O)c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C15H12F3NO4/c16-15(17,18)19(12(8-20)14(22)23)13(21)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12,20H,8H2,(H,22,23)
InChIKeyYTMGXWPREBWLTF-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.25
Rot. Bonds4

About 3-hydroxy-2-[naphthalene-1-carbonyl(trifluoromethyl)amino]propanoic acid

3-hydroxy-2-[naphthalene-1-carbonyl(trifluoromethyl)amino]propanoic acid (PubChem CID 70817547) has the molecular formula C15H12F3NO4 and a molecular weight of 327.26 g/mol. Its IUPAC name is 3-hydroxy-2-[naphthalene-1-carbonyl(trifluoromethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[naphthalene-1-carbonyl(trifluoromethyl)amino]propanoic acid
PubChem CID70817547
Molecular FormulaC15H12F3NO4
Molecular Weight327.26 g/mol
Exact Mass327.07
IUPAC Name3-hydroxy-2-[naphthalene-1-carbonyl(trifluoromethyl)amino]propanoic acid
SMILESO=C(O)C(CO)N(C(=O)c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C15H12F3NO4/c16-15(17,18)19(12(8-20)14(22)23)13(21)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12,20H,8H2,(H,22,23)
InChIKeyYTMGXWPREBWLTF-UHFFFAOYSA-N
XLogP2.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[naphthalene-1-carbonyl(trifluoromethyl)amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[naphthalene-1-carbonyl(trifluoromethyl)amino]propanoic acid (CID 70817547) is 3-hydroxy-2-[naphthalene-1-carbonyl(trifluoromethyl)amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[naphthalene-1-carbonyl(trifluoromethyl)amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[naphthalene-1-carbonyl(trifluoromethyl)amino]propanoic acid is O=C(O)C(CO)N(C(=O)c1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of 3-hydroxy-2-[naphthalene-1-carbonyl(trifluoromethyl)amino]propanoic acid?
The InChIKey is YTMGXWPREBWLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4/c16-15(17,18)19(12(8-20)14(22)23)13(21)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12,20H,8H2,(H,22,23).
What are the key properties of 3-hydroxy-2-[naphthalene-1-carbonyl(trifluoromethyl)amino]propanoic acid?
3-hydroxy-2-[naphthalene-1-carbonyl(trifluoromethyl)amino]propanoic acid has a molecular weight of 327.26 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[naphthalene-1-carbonyl(trifluoromethyl)amino]propanoic acid is sourced from PubChem (CID 70817547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).