1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol

C12H15F3O4 — CID 166218971

IUPAC1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol
SMILESCOc1cc(OC)cc(OCC(O)CC(F)(F)F)c1
InChIInChI=1S/C12H15F3O4/c1-17-9-3-10(18-2)5-11(4-9)19-7-8(16)6-12(13,14)15/h3-5,8,16H,6-7H2,1-2H3
InChIKeyXNZXENUXGCNYKF-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.40
Rot. Bonds6

About 1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol

1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol (PubChem CID 166218971) has the molecular formula C12H15F3O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol
PubChem CID166218971
Molecular FormulaC12H15F3O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Name1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol
SMILESCOc1cc(OC)cc(OCC(O)CC(F)(F)F)c1
InChIInChI=1S/C12H15F3O4/c1-17-9-3-10(18-2)5-11(4-9)19-7-8(16)6-12(13,14)15/h3-5,8,16H,6-7H2,1-2H3
InChIKeyXNZXENUXGCNYKF-UHFFFAOYSA-N
XLogP2.40
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol
CID 167974696
4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol
CID 167828364
1-(3-chlorophenoxy)-4,4,4-trifluorobutan-2-ol
CID 167854837
4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride
CID 157229770
2-[(3,5-dimethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide
CID 103370996
3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile
CID 103566629
3,3,3-trifluoro-1-(4-methoxy-2-methylphenyl)propan-1-ol
CID 61101293
2-(2,2,2-trifluoroethoxy)-1-(2,4,6-trimethoxyphenyl)ethanol
CID 103210091
1-(3-methoxyphenoxy)-5-methylhexan-2-ol
CID 157099262
(2S)-4,4,4-trifluoro-1-(6-fluoroquinolin-3-yl)oxybutan-2-ol
CID 125141585
(2R)-1-(3,5-dimethoxyphenoxy)-3-imidazol-1-ylpropan-2-ol
CID 1090501
1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63227399

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol?
The IUPAC name of 1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol (CID 166218971) is 1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol.
What is the SMILES notation for 1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol?
The canonical SMILES for 1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol is COc1cc(OC)cc(OCC(O)CC(F)(F)F)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol?
The InChIKey is XNZXENUXGCNYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4/c1-17-9-3-10(18-2)5-11(4-9)19-7-8(16)6-12(13,14)15/h3-5,8,16H,6-7H2,1-2H3.
What are the key properties of 1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol?
1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol has a molecular weight of 280.24 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 166218971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).