3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol

C12H15F3O4 — CID 61082565

IUPAC3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol
SMILESCOc1ccc(C(O)CC(F)(F)F)c(OC)c1OC
InChIInChI=1S/C12H15F3O4/c1-17-9-5-4-7(8(16)6-12(13,14)15)10(18-2)11(9)19-3/h4-5,8,16H,6H2,1-3H3
InChIKeyYLYYOVJKZOKGMZ-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.70
Rot. Bonds5

About 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol

3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol (PubChem CID 61082565) has the molecular formula C12H15F3O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol
PubChem CID61082565
Molecular FormulaC12H15F3O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Name3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol
SMILESCOc1ccc(C(O)CC(F)(F)F)c(OC)c1OC
InChIInChI=1S/C12H15F3O4/c1-17-9-5-4-7(8(16)6-12(13,14)15)10(18-2)11(9)19-3/h4-5,8,16H,6H2,1-3H3
InChIKeyYLYYOVJKZOKGMZ-UHFFFAOYSA-N
XLogP2.70
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 171219378
3,3,3-trifluoro-1-(5-fluoro-2-methoxyphenyl)propan-1-ol
CID 61087261
(1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride
CID 171237731
(1R)-3-amino-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 97051483
2-propan-2-yloxy-1-(2,3,4-trimethoxyphenyl)ethanol
CID 79566977
4-methoxy-4-methyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol
CID 103028273
1-(2,3-dimethoxyphenyl)-5,5,5-trifluoropentan-1-ol
CID 115515400
1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene
CID 61096002
3,3,3-trifluoro-1-(4-methoxy-2-methylphenyl)propan-1-ol
CID 61101293
1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol
CID 105057029
4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol
CID 65148516
2-amino-5-(2,3,4-trimethoxyphenyl)hexan-3-ol
CID 83934134

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol?
The IUPAC name of 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol (CID 61082565) is 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol.
What is the SMILES notation for 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol?
The canonical SMILES for 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol is COc1ccc(C(O)CC(F)(F)F)c(OC)c1OC.
What is the InChIKey of 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol?
The InChIKey is YLYYOVJKZOKGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4/c1-17-9-5-4-7(8(16)6-12(13,14)15)10(18-2)11(9)19-3/h4-5,8,16H,6H2,1-3H3.
What are the key properties of 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol?
3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol has a molecular weight of 280.24 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol is sourced from PubChem (CID 61082565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).