(2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol

C12H17BrO2 — CID 131857038

IUPAC(2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol
SMILESCCc1ccc(OC[C@H](O)[C@H](C)Br)cc1
InChIInChI=1S/C12H17BrO2/c1-3-10-4-6-11(7-5-10)15-8-12(14)9(2)13/h4-7,9,12,14H,3,8H2,1-2H3/t9-,12-/m0/s1
InChIKeyLFONOPFXEOUOQT-CABZTGNLSA-N
MW273.17 g/mol
LogP2.77
Rot. Bonds5

About (2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol

(2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol (PubChem CID 131857038) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is (2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol
PubChem CID131857038
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name(2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol
SMILESCCc1ccc(OC[C@H](O)[C@H](C)Br)cc1
InChIInChI=1S/C12H17BrO2/c1-3-10-4-6-11(7-5-10)15-8-12(14)9(2)13/h4-7,9,12,14H,3,8H2,1-2H3/t9-,12-/m0/s1
InChIKeyLFONOPFXEOUOQT-CABZTGNLSA-N
XLogP2.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940355
1-(4-ethylphenoxy)-3-(methylamino)propan-2-ol
CID 43188012
ethyl 3-(4-ethylphenoxy)-2-methylpropanoate
CID 115002229
1-(4-ethylphenoxy)butan-2-amine
CID 62038281
1-(2,2-diethoxyethoxy)-4-ethylbenzene
CID 12661794
1-(4-ethylphenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909876
4-(4-ethylphenoxy)-3-methylbutan-1-amine
CID 112515228
1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol)
CID 91213625
2-[2-(4-ethylphenoxy)-1-hydroxyethyl]phenol
CID 71616839
1-[4-(1-hydroxyethoxy)phenoxy]propan-2-ol
CID 161419834
1-bromo-2-[4-(2-bromo-2-hydroxyethoxy)phenoxy]ethanol
CID 70118989
4-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]butan-2-ol
CID 64911209

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol?
The IUPAC name of (2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol (CID 131857038) is (2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol.
What is the SMILES notation for (2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol?
The canonical SMILES for (2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol is CCc1ccc(OC[C@H](O)[C@H](C)Br)cc1.
What is the InChIKey of (2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol?
The InChIKey is LFONOPFXEOUOQT-CABZTGNLSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-3-10-4-6-11(7-5-10)15-8-12(14)9(2)13/h4-7,9,12,14H,3,8H2,1-2H3/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol?
(2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol has a molecular weight of 273.17 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-bromo-1-(4-ethylphenoxy)butan-2-ol is sourced from PubChem (CID 131857038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).