2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H20BClO2 — CID 101011118

IUPAC2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC[C@H](B1OC(C)(C)C(C)(C)O1)c1ccc(Cl)cc1
InChIInChI=1S/C14H20BClO2/c1-10(11-6-8-12(16)9-7-11)15-17-13(2,3)14(4,5)18-15/h6-10H,1-5H3/t10-/m0/s1
InChIKeyRPMYSXQILULXAX-JTQLQIEISA-N
MW266.58 g/mol
LogP4.07
Rot. Bonds2

About 2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 101011118) has the molecular formula C14H20BClO2 and a molecular weight of 266.58 g/mol. Its IUPAC name is 2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID101011118
Molecular FormulaC14H20BClO2
Molecular Weight266.58 g/mol
Exact Mass266.12
IUPAC Name2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC[C@H](B1OC(C)(C)C(C)(C)O1)c1ccc(Cl)cc1
InChIInChI=1S/C14H20BClO2/c1-10(11-6-8-12(16)9-7-11)15-17-13(2,3)14(4,5)18-15/h6-10H,1-5H3/t10-/m0/s1
InChIKeyRPMYSXQILULXAX-JTQLQIEISA-N
XLogP4.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.58
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166452002
2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101409619
4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane
CID 171477859
3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815684
2-[(1S)-1-(furan-3-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162400833
4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
CID 165079137
2-[1-(6-methoxynaphthalen-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153315416
1-chloro-4-(3-methylbutan-2-yl)benzene;ethane
CID 166470462
2-[1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145208991
(R)-(4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 131181032
(R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191036
4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline
CID 162417621

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 101011118) is 2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C[C@H](B1OC(C)(C)C(C)(C)O1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RPMYSXQILULXAX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20BClO2/c1-10(11-6-8-12(16)9-7-11)15-17-13(2,3)14(4,5)18-15/h6-10H,1-5H3/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 266.58 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 101011118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).