4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol

C13H17F3O3 — CID 83921247

IUPAC4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESCCOc1ccc(C(F)(F)F)cc1CCC(O)CO
InChIInChI=1S/C13H17F3O3/c1-2-19-12-6-4-10(13(14,15)16)7-9(12)3-5-11(18)8-17/h4,6-7,11,17-18H,2-3,5,8H2,1H3
InChIKeyKFMIWBHIPSAQEA-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.39
Rot. Bonds6

About 4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol

4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol (PubChem CID 83921247) has the molecular formula C13H17F3O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol
PubChem CID83921247
Molecular FormulaC13H17F3O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESCCOc1ccc(C(F)(F)F)cc1CCC(O)CO
InChIInChI=1S/C13H17F3O3/c1-2-19-12-6-4-10(13(14,15)16)7-9(12)3-5-11(18)8-17/h4,6-7,11,17-18H,2-3,5,8H2,1H3
InChIKeyKFMIWBHIPSAQEA-UHFFFAOYSA-N
XLogP2.39
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
6-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylhexan-3-amine
CID 83921161
5-[2-propoxy-5-(trifluoromethyl)phenyl]pentane-2,3-diol
CID 83921363
2-but-3-enyl-1-ethoxy-4-(trifluoromethyl)benzene
CID 83921215
methyl 2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetate
CID 82646434
4-(5-chloro-2,4-diethoxyphenyl)butane-1,2-diol
CID 83943487
1-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-1-ol
CID 82262869
1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616279
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one
CID 83921192
2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
CID 83921264
2-amino-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol
CID 83921180
N-[[2-ethoxy-5-(trifluoromethyl)phenyl]methyl]-1-piperidin-4-ylmethanamine
CID 171620346

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol (CID 83921247) is 4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol is CCOc1ccc(C(F)(F)F)cc1CCC(O)CO.
What is the InChIKey of 4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol?
The InChIKey is KFMIWBHIPSAQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3/c1-2-19-12-6-4-10(13(14,15)16)7-9(12)3-5-11(18)8-17/h4,6-7,11,17-18H,2-3,5,8H2,1H3.
What are the key properties of 4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol?
4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol has a molecular weight of 278.27 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 83921247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).