1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol

C12H15F3O4 — CID 171873170

IUPAC1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol
SMILESCOc1ccc(C(O)C(O)CCO)cc1C(F)(F)F
InChIInChI=1S/C12H15F3O4/c1-19-10-3-2-7(6-8(10)12(13,14)15)11(18)9(17)4-5-16/h2-3,6,9,11,16-18H,4-5H2,1H3
InChIKeyZKEQAKFFPSRORM-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.49
Rot. Bonds5

About 1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol

1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol (PubChem CID 171873170) has the molecular formula C12H15F3O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is 1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol.

Molecular Properties

Compound Name1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol
PubChem CID171873170
Molecular FormulaC12H15F3O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Name1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol
SMILESCOc1ccc(C(O)C(O)CCO)cc1C(F)(F)F
InChIInChI=1S/C12H15F3O4/c1-19-10-3-2-7(6-8(10)12(13,14)15)11(18)9(17)4-5-16/h2-3,6,9,11,16-18H,4-5H2,1H3
InChIKeyZKEQAKFFPSRORM-UHFFFAOYSA-N
XLogP1.49
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860852
4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171894675
4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892884
1-methoxy-4-propan-2-yl-2-(trifluoromethyl)benzene
CID 22952870
1-(3-methoxyphenyl)butane-1,2,4-triol
CID 171871929
benzyl N-[2,3-dihydroxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856792
(1R)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 131503753
1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872892
1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-2-ol
CID 117339948
(1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol
CID 10664426
1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol
CID 171873297
1-(2-methoxyphenyl)butane-1,2,4-triol
CID 171871923

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol?
The IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol (CID 171873170) is 1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol.
What is the SMILES notation for 1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol?
The canonical SMILES for 1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol is COc1ccc(C(O)C(O)CCO)cc1C(F)(F)F.
What is the InChIKey of 1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol?
The InChIKey is ZKEQAKFFPSRORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4/c1-19-10-3-2-7(6-8(10)12(13,14)15)11(18)9(17)4-5-16/h2-3,6,9,11,16-18H,4-5H2,1H3.
What are the key properties of 1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol?
1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol has a molecular weight of 280.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol is sourced from PubChem (CID 171873170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).