1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol

C13H17FO2 — CID 114472844

IUPAC1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol
SMILESC=C(C)CCOc1ccc(C(C)O)cc1F
InChIInChI=1S/C13H17FO2/c1-9(2)6-7-16-13-5-4-11(10(3)15)8-12(13)14/h4-5,8,10,15H,1,6-7H2,2-3H3
InChIKeyCLQQQBAZXXALDA-UHFFFAOYSA-N
MW224.27 g/mol
LogP3.22
Rot. Bonds5

About 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol

1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol (PubChem CID 114472844) has the molecular formula C13H17FO2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol
PubChem CID114472844
Molecular FormulaC13H17FO2
Molecular Weight224.27 g/mol
Exact Mass224.12
IUPAC Name1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol
SMILESC=C(C)CCOc1ccc(C(C)O)cc1F
InChIInChI=1S/C13H17FO2/c1-9(2)6-7-16-13-5-4-11(10(3)15)8-12(13)14/h4-5,8,10,15H,1,6-7H2,2-3H3
InChIKeyCLQQQBAZXXALDA-UHFFFAOYSA-N
XLogP3.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471761
(1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 104929522
1-(4-butoxy-3-fluorophenyl)ethanol
CID 91636248
(1R)-1-[3-fluoro-4-(4-methoxybutoxy)phenyl]ethanol
CID 104648044
(1S)-1-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]ethanol
CID 104863655
[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]methanamine
CID 107686387
1-[3-fluoro-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanol
CID 103410324
(1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol
CID 104929578
(1S)-1-[4-(2-cyclopentylethoxy)-3-fluorophenyl]ethanol
CID 114191389
6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106712998
1-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]ethanol
CID 114200314
1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 115582207

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol?
The IUPAC name of 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol (CID 114472844) is 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol.
What is the SMILES notation for 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol?
The canonical SMILES for 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol is C=C(C)CCOc1ccc(C(C)O)cc1F.
What is the InChIKey of 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol?
The InChIKey is CLQQQBAZXXALDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-9(2)6-7-16-13-5-4-11(10(3)15)8-12(13)14/h4-5,8,10,15H,1,6-7H2,2-3H3.
What are the key properties of 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol?
1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol has a molecular weight of 224.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol is sourced from PubChem (CID 114472844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).