2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid

C12H13F3O5 — CID 123170736

IUPAC2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid
SMILESCOc1c(F)c(F)c(C(O)CCCO)c(C(=O)O)c1F
InChIInChI=1S/C12H13F3O5/c1-20-11-9(14)7(12(18)19)6(8(13)10(11)15)5(17)3-2-4-16/h5,16-17H,2-4H2,1H3,(H,18,19)
InChIKeyMSCLVYSJJCGPDA-UHFFFAOYSA-N
MW294.22 g/mol
LogP1.62
Rot. Bonds6

About 2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid

2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid (PubChem CID 123170736) has the molecular formula C12H13F3O5 and a molecular weight of 294.22 g/mol. Its IUPAC name is 2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid
PubChem CID123170736
Molecular FormulaC12H13F3O5
Molecular Weight294.22 g/mol
Exact Mass294.07
IUPAC Name2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid
SMILESCOc1c(F)c(F)c(C(O)CCCO)c(C(=O)O)c1F
InChIInChI=1S/C12H13F3O5/c1-20-11-9(14)7(12(18)19)6(8(13)10(11)15)5(17)3-2-4-16/h5,16-17H,2-4H2,1H3,(H,18,19)
InChIKeyMSCLVYSJJCGPDA-UHFFFAOYSA-N
XLogP1.62
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid?
The IUPAC name of 2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid (CID 123170736) is 2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid.
What is the SMILES notation for 2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid?
The canonical SMILES for 2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid is COc1c(F)c(F)c(C(O)CCCO)c(C(=O)O)c1F.
What is the InChIKey of 2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid?
The InChIKey is MSCLVYSJJCGPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O5/c1-20-11-9(14)7(12(18)19)6(8(13)10(11)15)5(17)3-2-4-16/h5,16-17H,2-4H2,1H3,(H,18,19).
What are the key properties of 2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid?
2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid has a molecular weight of 294.22 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid is sourced from PubChem (CID 123170736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).