2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol

C13H17F3O3 — CID 103449289

IUPAC2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol
SMILESCCC(O)(CC)C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H17F3O3/c1-3-12(18,4-2)11(17)9-7-5-6-8-10(9)19-13(14,15)16/h5-8,11,17-18H,3-4H2,1-2H3
InChIKeyDEHSPAXCMCIHRV-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.17
Rot. Bonds5

About 2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol

2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol (PubChem CID 103449289) has the molecular formula C13H17F3O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol
PubChem CID103449289
Molecular FormulaC13H17F3O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol
SMILESCCC(O)(CC)C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H17F3O3/c1-3-12(18,4-2)11(17)9-7-5-6-8-10(9)19-13(14,15)16/h5-8,11,17-18H,3-4H2,1-2H3
InChIKeyDEHSPAXCMCIHRV-UHFFFAOYSA-N
XLogP3.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-chloro-[2-(trifluoromethoxy)phenyl]methanol
CID 130359004
1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane
CID 142580959
phenyl-[2-(trifluoromethoxy)phenyl]methanol
CID 62789776
(2-iodophenyl)-[2-(trifluoromethoxy)phenyl]methanol
CID 115792609
(2-bromophenyl)-[2-(trifluoromethoxy)phenyl]methanol
CID 62791669
2-bromo-1-(2-ethoxyphenyl)-2,2-difluoroethanol
CID 107140033
5,5,5-trifluoro-1-[2-(trifluoromethoxy)phenyl]pentan-1-ol
CID 115515453
1-(1-propoxyethyl)-2-(trifluoromethoxy)benzene
CID 67813246
2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 83042460
ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate
CID 79366819
3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 171878259
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol?
The IUPAC name of 2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol (CID 103449289) is 2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol.
What is the SMILES notation for 2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol?
The canonical SMILES for 2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol is CCC(O)(CC)C(O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol?
The InChIKey is DEHSPAXCMCIHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3/c1-3-12(18,4-2)11(17)9-7-5-6-8-10(9)19-13(14,15)16/h5-8,11,17-18H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol?
2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol has a molecular weight of 278.27 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol is sourced from PubChem (CID 103449289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).