(1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol

C16H16ClFO2 — CID 78944746

IUPAC(1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol
SMILESCc1cc(Cl)cc(C)c1Oc1ccc([C@H](C)O)cc1F
InChIInChI=1S/C16H16ClFO2/c1-9-6-13(17)7-10(2)16(9)20-15-5-4-12(11(3)19)8-14(15)18/h4-8,11,19H,1-3H3/t11-/m0/s1
InChIKeyIIEUANOCBKKOHG-NSHDSACASA-N
MW294.75 g/mol
LogP4.94
Rot. Bonds3

About (1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol

(1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol (PubChem CID 78944746) has the molecular formula C16H16ClFO2 and a molecular weight of 294.75 g/mol. Its IUPAC name is (1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol
PubChem CID78944746
Molecular FormulaC16H16ClFO2
Molecular Weight294.75 g/mol
Exact Mass294.08
IUPAC Name(1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol
SMILESCc1cc(Cl)cc(C)c1Oc1ccc([C@H](C)O)cc1F
InChIInChI=1S/C16H16ClFO2/c1-9-6-13(17)7-10(2)16(9)20-15-5-4-12(11(3)19)8-14(15)18/h4-8,11,19H,1-3H3/t11-/m0/s1
InChIKeyIIEUANOCBKKOHG-NSHDSACASA-N
XLogP4.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]-N-methylethanamine
CID 43285262
(1R)-1-[4-(4-chloro-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol
CID 78944838
(1R)-1-[4-(2-chloro-4-methylphenoxy)-3-fluorophenyl]ethanol
CID 78941905
(1S)-1-[2-(4-chloro-2,6-dimethylphenoxy)-6-fluorophenyl]ethanol
CID 78944675
(1R)-1-[4-(2,4-dimethylphenoxy)-3-fluorophenyl]ethanol
CID 78941481
(1S)-1-[3-fluoro-4-(3-fluoro-4-methylphenoxy)phenyl]ethanol
CID 107169699
(1R)-1-[3-fluoro-4-(2-fluoro-3-methylphenoxy)phenyl]ethanol
CID 107659139
4-(4-chloro-2,6-dimethylphenoxy)-3-fluorobenzaldehyde
CID 29272244
1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol
CID 107724988
(1R)-1-[3-fluoro-4-(2-fluorophenoxy)phenyl]ethanol
CID 78941573
(1S)-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]ethanol
CID 104892683
(1S)-1-[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]ethanol
CID 107284879

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol?
The IUPAC name of (1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol (CID 78944746) is (1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol is Cc1cc(Cl)cc(C)c1Oc1ccc([C@H](C)O)cc1F.
What is the InChIKey of (1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol?
The InChIKey is IIEUANOCBKKOHG-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClFO2/c1-9-6-13(17)7-10(2)16(9)20-15-5-4-12(11(3)19)8-14(15)18/h4-8,11,19H,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol?
(1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol has a molecular weight of 294.75 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol is sourced from PubChem (CID 78944746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).