1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol

C16H16BrFO2 — CID 107724988

IUPAC1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol
SMILESCc1cc(Oc2ccc(C(C)O)cc2F)cc(C)c1Br
InChIInChI=1S/C16H16BrFO2/c1-9-6-13(7-10(2)16(9)17)20-15-5-4-12(11(3)19)8-14(15)18/h4-8,11,19H,1-3H3
InChIKeyNDVHAYDHJTXSMJ-UHFFFAOYSA-N
MW339.20 g/mol
LogP5.05
Rot. Bonds3

About 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol

1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol (PubChem CID 107724988) has the molecular formula C16H16BrFO2 and a molecular weight of 339.20 g/mol. Its IUPAC name is 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol.

Molecular Properties

Compound Name1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol
PubChem CID107724988
Molecular FormulaC16H16BrFO2
Molecular Weight339.20 g/mol
Exact Mass338.03
IUPAC Name1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol
SMILESCc1cc(Oc2ccc(C(C)O)cc2F)cc(C)c1Br
InChIInChI=1S/C16H16BrFO2/c1-9-6-13(7-10(2)16(9)17)20-15-5-4-12(11(3)19)8-14(15)18/h4-8,11,19H,1-3H3
InChIKeyNDVHAYDHJTXSMJ-UHFFFAOYSA-N
XLogP5.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.20
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine
CID 107724826
(1R)-1-[4-(4-chloro-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol
CID 78944838
(1S)-1-[3-fluoro-4-(3-fluoro-4-methylphenoxy)phenyl]ethanol
CID 107169699
(1S)-1-[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]ethanol
CID 107284879
(1R)-1-[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]ethanol
CID 107284914
(1R)-1-[4-(3-bromophenoxy)-3-fluorophenyl]ethanol
CID 78941612
(1R)-1-[2-(4-bromo-3,5-dimethylphenoxy)-6-fluorophenyl]ethanol
CID 107724964
(1R)-1-[4-(2,4-dimethylphenoxy)-3-fluorophenyl]ethanol
CID 78941481
(1R)-1-[3-fluoro-4-(2-fluoro-3-methylphenoxy)phenyl]ethanol
CID 107659139
(1S)-1-[4-(4-tert-butylphenoxy)-3-fluorophenyl]ethanol
CID 78944719
(1R)-1-[4-(4-butan-2-ylphenoxy)-3-fluorophenyl]ethanol
CID 107665857
(1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol
CID 78944746

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol?
The IUPAC name of 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol (CID 107724988) is 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol.
What is the SMILES notation for 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol?
The canonical SMILES for 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol is Cc1cc(Oc2ccc(C(C)O)cc2F)cc(C)c1Br.
What is the InChIKey of 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol?
The InChIKey is NDVHAYDHJTXSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFO2/c1-9-6-13(7-10(2)16(9)17)20-15-5-4-12(11(3)19)8-14(15)18/h4-8,11,19H,1-3H3.
What are the key properties of 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol?
1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol has a molecular weight of 339.20 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol is sourced from PubChem (CID 107724988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).