2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol

C12H15F3O3 — CID 117236902

IUPAC2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol
SMILESOCCC(CO)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O3/c13-12(14,15)10-1-3-11(4-2-10)18-8-9(7-17)5-6-16/h1-4,9,16-17H,5-8H2
InChIKeyOWMJROCROLBHTI-UHFFFAOYSA-N
MW264.24 g/mol
LogP2.08
Rot. Bonds6

About 2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol

2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol (PubChem CID 117236902) has the molecular formula C12H15F3O3 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol
PubChem CID117236902
Molecular FormulaC12H15F3O3
Molecular Weight264.24 g/mol
Exact Mass264.10
IUPAC Name2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol
SMILESOCCC(CO)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O3/c13-12(14,15)10-1-3-11(4-2-10)18-8-9(7-17)5-6-16/h1-4,9,16-17H,5-8H2
InChIKeyOWMJROCROLBHTI-UHFFFAOYSA-N
XLogP2.08
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117237049
1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241736
2-pyridin-4-yl-3-[4-(trifluoromethyl)phenoxy]propan-1-ol
CID 117246541
2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol
CID 100945989
4,4-dimethyl-1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241739
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide
CID 43175370
2-[[4-(hydroxymethyl)phenoxy]methyl]propane-1,3-diol
CID 175332290
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
2-[(2-fluorophenoxy)methyl]butane-1,4-diol
CID 117236856
3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]propanenitrile
CID 103368324
4,4-dimethyl-2-[[3-(trifluoromethyl)phenoxy]methyl]pentan-1-ol
CID 117241893

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol?
The IUPAC name of 2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol (CID 117236902) is 2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol is OCCC(CO)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol?
The InChIKey is OWMJROCROLBHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3/c13-12(14,15)10-1-3-11(4-2-10)18-8-9(7-17)5-6-16/h1-4,9,16-17H,5-8H2.
What are the key properties of 2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol?
2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol has a molecular weight of 264.24 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol is sourced from PubChem (CID 117236902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).