3-[3-(acetamidomethyl)phenyl]-2,4,5-trifluoro-6-methoxybenzoic acid

C17H14F3NO4 — CID 87627920

IUPAC3-[3-(acetamidomethyl)phenyl]-2,4,5-trifluoro-6-methoxybenzoic acid
SMILESCOc1c(F)c(F)c(-c2cccc(CNC(C)=O)c2)c(F)c1C(=O)O
InChIInChI=1S/C17H14F3NO4/c1-8(22)21-7-9-4-3-5-10(6-9)11-13(18)12(17(23)24)16(25-2)15(20)14(11)19/h3-6H,7H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyBQXJXOWCSZUAAO-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.11
Rot. Bonds5

About 3-[3-(acetamidomethyl)phenyl]-2,4,5-trifluoro-6-methoxybenzoic acid

3-[3-(acetamidomethyl)phenyl]-2,4,5-trifluoro-6-methoxybenzoic acid (PubChem CID 87627920) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is 3-[3-(acetamidomethyl)phenyl]-2,4,5-trifluoro-6-methoxybenzoic acid.

Molecular Properties

Compound Name3-[3-(acetamidomethyl)phenyl]-2,4,5-trifluoro-6-methoxybenzoic acid
PubChem CID87627920
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name3-[3-(acetamidomethyl)phenyl]-2,4,5-trifluoro-6-methoxybenzoic acid
SMILESCOc1c(F)c(F)c(-c2cccc(CNC(C)=O)c2)c(F)c1C(=O)O
InChIInChI=1S/C17H14F3NO4/c1-8(22)21-7-9-4-3-5-10(6-9)11-13(18)12(17(23)24)16(25-2)15(20)14(11)19/h3-6H,7H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyBQXJXOWCSZUAAO-UHFFFAOYSA-N
XLogP3.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(acetamidomethyl)phenyl]-2,4,5-trifluoro-6-methoxybenzoic acid?
The IUPAC name of 3-[3-(acetamidomethyl)phenyl]-2,4,5-trifluoro-6-methoxybenzoic acid (CID 87627920) is 3-[3-(acetamidomethyl)phenyl]-2,4,5-trifluoro-6-methoxybenzoic acid.
What is the SMILES notation for 3-[3-(acetamidomethyl)phenyl]-2,4,5-trifluoro-6-methoxybenzoic acid?
The canonical SMILES for 3-[3-(acetamidomethyl)phenyl]-2,4,5-trifluoro-6-methoxybenzoic acid is COc1c(F)c(F)c(-c2cccc(CNC(C)=O)c2)c(F)c1C(=O)O.
What is the InChIKey of 3-[3-(acetamidomethyl)phenyl]-2,4,5-trifluoro-6-methoxybenzoic acid?
The InChIKey is BQXJXOWCSZUAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4/c1-8(22)21-7-9-4-3-5-10(6-9)11-13(18)12(17(23)24)16(25-2)15(20)14(11)19/h3-6H,7H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[3-(acetamidomethyl)phenyl]-2,4,5-trifluoro-6-methoxybenzoic acid?
3-[3-(acetamidomethyl)phenyl]-2,4,5-trifluoro-6-methoxybenzoic acid has a molecular weight of 353.30 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(acetamidomethyl)phenyl]-2,4,5-trifluoro-6-methoxybenzoic acid is sourced from PubChem (CID 87627920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).