2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol

C13H19FO2 — CID 103449382

IUPAC2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol
SMILESCCC(O)(CC)C(O)c1cc(F)ccc1C
InChIInChI=1S/C13H19FO2/c1-4-13(16,5-2)12(15)11-8-10(14)7-6-9(11)3/h6-8,12,15-16H,4-5H2,1-3H3
InChIKeyOVPFNLGMKASMMQ-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.72
Rot. Bonds4

About 2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol

2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol (PubChem CID 103449382) has the molecular formula C13H19FO2 and a molecular weight of 226.29 g/mol. Its IUPAC name is 2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol
PubChem CID103449382
Molecular FormulaC13H19FO2
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Name2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol
SMILESCCC(O)(CC)C(O)c1cc(F)ccc1C
InChIInChI=1S/C13H19FO2/c1-4-13(16,5-2)12(15)11-8-10(14)7-6-9(11)3/h6-8,12,15-16H,4-5H2,1-3H3
InChIKeyOVPFNLGMKASMMQ-UHFFFAOYSA-N
XLogP2.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-fluoro-2-methylphenyl)-2-methylbutane-1,2-diol
CID 103448709
1-(5-fluoro-2-methylphenyl)-2-methoxy-2-methylbutan-1-ol
CID 116752047
2-ethyl-1-(5-fluoro-2-methylphenyl)-2-phenylbutan-1-ol
CID 63414401
3,3,3-trifluoro-1-(5-fluoro-2-methylphenyl)propan-1-ol
CID 62791994
2-ethyl-1-(4-methyl-3-pyridinyl)butane-1,2-diol
CID 103449352
1-(5-fluoro-2-methylphenyl)butane-1,2,4-triol
CID 171871828
CID 170791965
CID 170791965
1-(5-fluoro-2-methylphenyl)-2-methylsulfanylethanol
CID 62791337
1-(2-chloro-5-fluorophenyl)-2-methylbutane-1,2-diol
CID 103448569
ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171896910
1-(5-fluoro-2-methylphenyl)-4-methylpentan-1-ol
CID 62606774
(3-ethyl-6-methylpyridazin-4-yl)-(5-fluoro-2-methylphenyl)methanol
CID 105093569

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol?
The IUPAC name of 2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol (CID 103449382) is 2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol.
What is the SMILES notation for 2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol?
The canonical SMILES for 2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol is CCC(O)(CC)C(O)c1cc(F)ccc1C.
What is the InChIKey of 2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol?
The InChIKey is OVPFNLGMKASMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2/c1-4-13(16,5-2)12(15)11-8-10(14)7-6-9(11)3/h6-8,12,15-16H,4-5H2,1-3H3.
What are the key properties of 2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol?
2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol has a molecular weight of 226.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol is sourced from PubChem (CID 103449382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).