(1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol

C18H21BrO2 — CID 78944751

IUPAC(1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol
SMILESC[C@H](O)c1ccc(Oc2ccc(C(C)(C)C)cc2)c(Br)c1
InChIInChI=1S/C18H21BrO2/c1-12(20)13-5-10-17(16(19)11-13)21-15-8-6-14(7-9-15)18(2,3)4/h5-12,20H,1-4H3/t12-/m0/s1
InChIKeyVKLDACYMPQMOTM-LBPRGKRZSA-N
MW349.27 g/mol
LogP5.59
Rot. Bonds3

About (1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol

(1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol (PubChem CID 78944751) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol
PubChem CID78944751
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name(1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol
SMILESC[C@H](O)c1ccc(Oc2ccc(C(C)(C)C)cc2)c(Br)c1
InChIInChI=1S/C18H21BrO2/c1-12(20)13-5-10-17(16(19)11-13)21-15-8-6-14(7-9-15)18(2,3)4/h5-12,20H,1-4H3/t12-/m0/s1
InChIKeyVKLDACYMPQMOTM-LBPRGKRZSA-N
XLogP5.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[4-(4-tert-butylphenoxy)-3-fluorophenyl]ethanol
CID 78944719
(1S)-1-[3-bromo-4-(3,5-dichlorophenoxy)phenyl]ethanol
CID 55221480
(1S)-1-[3-bromo-4-[4-(2-methoxyethyl)phenoxy]phenyl]ethanol
CID 78938718
1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol
CID 82957796
(1S)-1-[3-bromo-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethanol
CID 55183060
1-[3-bromo-4-(4-chloro-3-methylphenoxy)phenyl]ethanol
CID 63539732
1-[3-bromo-4-(4-chloro-3-fluorophenoxy)phenyl]ethanol
CID 82716734
(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanol
CID 78941748
1-[4-(2-bromophenoxy)phenyl]ethanol
CID 43506278
(1R)-1-[4-(4-bromophenoxy)-3-chlorophenyl]ethanol
CID 78941541
[3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine
CID 82798328
(1R)-1-(3-bromo-4-quinolin-7-yloxyphenyl)ethanol
CID 107314104

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol (CID 78944751) is (1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol is C[C@H](O)c1ccc(Oc2ccc(C(C)(C)C)cc2)c(Br)c1.
What is the InChIKey of (1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol?
The InChIKey is VKLDACYMPQMOTM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-12(20)13-5-10-17(16(19)11-13)21-15-8-6-14(7-9-15)18(2,3)4/h5-12,20H,1-4H3/t12-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol?
(1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol has a molecular weight of 349.27 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol is sourced from PubChem (CID 78944751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).