2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol

C13H19FO3 — CID 103449386

IUPAC2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol
SMILESCCC(O)(CC)C(O)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H19FO3/c1-4-13(16,5-2)12(15)9-6-7-11(17-3)10(14)8-9/h6-8,12,15-16H,4-5H2,1-3H3
InChIKeyWDVCHSNJMGCOJX-UHFFFAOYSA-N
MW242.29 g/mol
LogP2.42
Rot. Bonds5

About 2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol

2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol (PubChem CID 103449386) has the molecular formula C13H19FO3 and a molecular weight of 242.29 g/mol. Its IUPAC name is 2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol.

Molecular Properties

Compound Name2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol
PubChem CID103449386
Molecular FormulaC13H19FO3
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC Name2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol
SMILESCCC(O)(CC)C(O)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H19FO3/c1-4-13(16,5-2)12(15)9-6-7-11(17-3)10(14)8-9/h6-8,12,15-16H,4-5H2,1-3H3
InChIKeyWDVCHSNJMGCOJX-UHFFFAOYSA-N
XLogP2.42
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-(3-fluoro-4-methoxyphenyl)-2-methoxybutan-1-ol
CID 116752804
2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-2-methylbutan-1-ol
CID 79125953
2-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 79046198
2-ethyl-1-(4-methoxyphenyl)butane-1,2-diol
CID 103449306
1-(3-fluoro-4-methoxyphenyl)-3-methylidenepentan-1-ol
CID 115817551
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 13079645
(1R)-2-bromo-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 83000611
4-butan-2-yl-2-fluoro-1-methoxybenzene
CID 126760207
2-ethylsulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 65130437
1-(3-fluoro-4-methoxyphenyl)-2-propoxyethanol
CID 62797147
1-(3-fluoro-4-methoxyphenyl)undecan-1-ol
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2-(diethylamino)-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 112510192

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol?
The IUPAC name of 2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol (CID 103449386) is 2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol.
What is the SMILES notation for 2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol?
The canonical SMILES for 2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol is CCC(O)(CC)C(O)c1ccc(OC)c(F)c1.
What is the InChIKey of 2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol?
The InChIKey is WDVCHSNJMGCOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO3/c1-4-13(16,5-2)12(15)9-6-7-11(17-3)10(14)8-9/h6-8,12,15-16H,4-5H2,1-3H3.
What are the key properties of 2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol?
2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol has a molecular weight of 242.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol is sourced from PubChem (CID 103449386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).