(1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol

C18H21BrO2 — CID 63541744

IUPAC(1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol
SMILESCCC(C)c1ccccc1Oc1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C18H21BrO2/c1-4-12(2)15-7-5-6-8-17(15)21-18-10-9-14(13(3)20)11-16(18)19/h5-13,20H,4H2,1-3H3/t12?,13-/m1/s1
InChIKeyPYMBAZHEHBRDTN-ZGTCLIOFSA-N
MW349.27 g/mol
LogP5.81
Rot. Bonds5

About (1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol

(1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol (PubChem CID 63541744) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is (1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol
PubChem CID63541744
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name(1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol
SMILESCCC(C)c1ccccc1Oc1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C18H21BrO2/c1-4-12(2)15-7-5-6-8-17(15)21-18-10-9-14(13(3)20)11-16(18)19/h5-13,20H,4H2,1-3H3/t12?,13-/m1/s1
InChIKeyPYMBAZHEHBRDTN-ZGTCLIOFSA-N
XLogP5.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol
CID 82959280
3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid
CID 82789766
(1R)-1-[2-(2-butan-2-ylphenoxy)-5-fluorophenyl]ethanol
CID 63541276
(1R)-1-[3-bromo-4-[2-(2-hydroxyethyl)phenoxy]phenyl]ethanol
CID 107712787
1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol
CID 115402404
(1R)-1-[2-(2,4-dibromophenoxy)phenyl]ethanol
CID 78999180
1-[2-(2,4-dibromophenoxy)phenyl]ethanol
CID 64720452
(1R)-1-[2-(2-bromo-4-methylphenoxy)phenyl]propan-1-ol
CID 103960518
1-[3-bromo-4-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 63533635
(1S)-1-[2-(2-bromo-4-chlorophenoxy)phenyl]propan-1-ol
CID 103960517
(1R)-1-[2-(2-bromophenoxy)phenyl]propan-1-ol
CID 113359072
[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine
CID 114889865

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol?
The IUPAC name of (1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol (CID 63541744) is (1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol is CCC(C)c1ccccc1Oc1ccc([C@@H](C)O)cc1Br.
What is the InChIKey of (1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol?
The InChIKey is PYMBAZHEHBRDTN-ZGTCLIOFSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-4-12(2)15-7-5-6-8-17(15)21-18-10-9-14(13(3)20)11-16(18)19/h5-13,20H,4H2,1-3H3/t12?,13-/m1/s1.
What are the key properties of (1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol?
(1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol has a molecular weight of 349.27 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol is sourced from PubChem (CID 63541744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).