(2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol

C15H22BClO3 — CID 154712882

IUPAC(2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol
SMILESCC1(C)OB([C@@](C)(O)Cc2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C15H22BClO3/c1-13(2)14(3,4)20-16(19-13)15(5,18)10-11-6-8-12(17)9-7-11/h6-9,18H,10H2,1-5H3/t15-/m0/s1
InChIKeyNEOLYBMWZQPNOA-HNNXBMFYSA-N
MW296.60 g/mol
LogP3.26
Rot. Bonds3

About (2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol

(2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol (PubChem CID 154712882) has the molecular formula C15H22BClO3 and a molecular weight of 296.60 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol
PubChem CID154712882
Molecular FormulaC15H22BClO3
Molecular Weight296.60 g/mol
Exact Mass296.14
IUPAC Name(2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol
SMILESCC1(C)OB([C@@](C)(O)Cc2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C15H22BClO3/c1-13(2)14(3,4)20-16(19-13)15(5,18)10-11-6-8-12(17)9-7-11/h6-9,18H,10H2,1-5H3/t15-/m0/s1
InChIKeyNEOLYBMWZQPNOA-HNNXBMFYSA-N
XLogP3.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.60
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenaglycodol
CID 6617
Fenpentadiol
CID 85896
4-Chloro-alpha,alpha-dimethylbenzeneethanol
CID 79609
p-Chloro-alpha,alpha-dimethylbenzyl alcohol
CID 74808
(E)-2-(4-Chlorostyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11021782
2-(4-Chlorophenyl)ethylboronic acid pinacol ester
CID 46221962
2-(4-Chlorophenyl)butan-2-ol
CID 15590446
2,4-Hexanediol, 2-(p-chlorophenyl)-4-ethyl-
CID 30496
[4-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 56737744
1-(4-Chlorophenyl)vinylboronic acid, pinacol ester
CID 44118526
2-(5-Chloro-2-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 60150199
(2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol
CID 75487013

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol (CID 154712882) is (2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol is CC1(C)OB([C@@](C)(O)Cc2ccc(Cl)cc2)OC1(C)C.
What is the InChIKey of (2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol?
The InChIKey is NEOLYBMWZQPNOA-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22BClO3/c1-13(2)14(3,4)20-16(19-13)15(5,18)10-11-6-8-12(17)9-7-11/h6-9,18H,10H2,1-5H3/t15-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol?
(2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol has a molecular weight of 296.60 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol is sourced from PubChem (CID 154712882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).