3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoic acid

C17H12F3NO3 — CID 162493421

IUPAC3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoic acid
SMILES[C-]#[N+]c1cc(F)cc(Oc2cccc(CCC(=O)O)c2C(F)F)c1
InChIInChI=1S/C17H12F3NO3/c1-21-12-7-11(18)8-13(9-12)24-14-4-2-3-10(5-6-15(22)23)16(14)17(19)20/h2-4,7-9,17H,5-6H2,(H,22,23)
InChIKeyPDQBGXSAEBJPQE-UHFFFAOYSA-N
MW335.28 g/mol
LogP5.12
Rot. Bonds6

About 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoic acid

3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoic acid (PubChem CID 162493421) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoic acid
PubChem CID162493421
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Name3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoic acid
SMILES[C-]#[N+]c1cc(F)cc(Oc2cccc(CCC(=O)O)c2C(F)F)c1
InChIInChI=1S/C17H12F3NO3/c1-21-12-7-11(18)8-13(9-12)24-14-4-2-3-10(5-6-15(22)23)16(14)17(19)20/h2-4,7-9,17H,5-6H2,(H,22,23)
InChIKeyPDQBGXSAEBJPQE-UHFFFAOYSA-N
XLogP5.12
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.28
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoic acid?
The IUPAC name of 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoic acid (CID 162493421) is 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoic acid is [C-]#[N+]c1cc(F)cc(Oc2cccc(CCC(=O)O)c2C(F)F)c1.
What is the InChIKey of 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoic acid?
The InChIKey is PDQBGXSAEBJPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3/c1-21-12-7-11(18)8-13(9-12)24-14-4-2-3-10(5-6-15(22)23)16(14)17(19)20/h2-4,7-9,17H,5-6H2,(H,22,23).
What are the key properties of 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoic acid?
3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoic acid has a molecular weight of 335.28 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-3-(3-fluoro-5-isocyanophenoxy)phenyl]propanoic acid is sourced from PubChem (CID 162493421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).