3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol

C15H13F3O3 — CID 67960854

IUPAC3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol
SMILESCOc1cc(CCc2cc(F)c(F)c(F)c2)cc(O)c1O
InChIInChI=1S/C15H13F3O3/c1-21-13-7-9(6-12(19)15(13)20)3-2-8-4-10(16)14(18)11(17)5-8/h4-7,19-20H,2-3H2,1H3
InChIKeyGYPNJYXHUAMPAR-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.31
Rot. Bonds4

About 3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol

3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol (PubChem CID 67960854) has the molecular formula C15H13F3O3 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol
PubChem CID67960854
Molecular FormulaC15H13F3O3
Molecular Weight298.26 g/mol
Exact Mass298.08
IUPAC Name3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol
SMILESCOc1cc(CCc2cc(F)c(F)c(F)c2)cc(O)c1O
InChIInChI=1S/C15H13F3O3/c1-21-13-7-9(6-12(19)15(13)20)3-2-8-4-10(16)14(18)11(17)5-8/h4-7,19-20H,2-3H2,1H3
InChIKeyGYPNJYXHUAMPAR-UHFFFAOYSA-N
XLogP3.31
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870541
5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870539
2-methoxy-4-[(3,4,5-trifluoroanilino)methyl]phenol
CID 62809836
5-(chloromethyl)-1,2-difluoro-3-methoxybenzene
CID 130938766
4-(chloromethyl)-2,6-dimethoxyphenol
CID 86126298
2,3-difluoro-5-propylphenol;ethane
CID 143889142
5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde
CID 87078799
4-[(1-aminocyclopropyl)methyl]-2-fluoro-6-methoxyphenol
CID 117301384
2,6-dimethoxy-4-pentylphenol
CID 22625510
4-(3-bromopropyl)-2,6-dimethoxyphenol
CID 53434534
5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenol
CID 171933718
[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol?
The IUPAC name of 3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol (CID 67960854) is 3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol.
What is the SMILES notation for 3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol?
The canonical SMILES for 3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol is COc1cc(CCc2cc(F)c(F)c(F)c2)cc(O)c1O.
What is the InChIKey of 3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol?
The InChIKey is GYPNJYXHUAMPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O3/c1-21-13-7-9(6-12(19)15(13)20)3-2-8-4-10(16)14(18)11(17)5-8/h4-7,19-20H,2-3H2,1H3.
What are the key properties of 3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol?
3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol has a molecular weight of 298.26 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[2-(3,4,5-trifluorophenyl)ethyl]benzene-1,2-diol is sourced from PubChem (CID 67960854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).