2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole

C16H22BClO2 — CID 123564454

IUPAC2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole
SMILESCCc1cccc(CC(Cl)B2OC3CCCCC3O2)c1
InChIInChI=1S/C16H22BClO2/c1-2-12-6-5-7-13(10-12)11-16(18)17-19-14-8-3-4-9-15(14)20-17/h5-7,10,14-16H,2-4,8-9,11H2,1H3
InChIKeyGLDRMQYJFPLLLN-UHFFFAOYSA-N
MW292.62 g/mol
LogP3.78
Rot. Bonds4

About 2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole

2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole (PubChem CID 123564454) has the molecular formula C16H22BClO2 and a molecular weight of 292.62 g/mol. Its IUPAC name is 2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole.

Molecular Properties

Compound Name2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole
PubChem CID123564454
Molecular FormulaC16H22BClO2
Molecular Weight292.62 g/mol
Exact Mass292.14
IUPAC Name2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole
SMILESCCc1cccc(CC(Cl)B2OC3CCCCC3O2)c1
InChIInChI=1S/C16H22BClO2/c1-2-12-6-5-7-13(10-12)11-16(18)17-19-14-8-3-4-9-15(14)20-17/h5-7,10,14-16H,2-4,8-9,11H2,1H3
InChIKeyGLDRMQYJFPLLLN-UHFFFAOYSA-N
XLogP3.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.62
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane
CID 141379648
1-(3-ethylphenyl)propan-2-ol
CID 85092525
1-(2,2-difluoroethyl)-3-ethylbenzene;propane
CID 143740703
1-(3-ethylphenyl)butan-2-ol
CID 91658604
ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen
CID 142978471
ethane;8-ethyl-1,2,3,4,4a,9b-hexahydrodibenzofuran
CID 142129797
1-(5-cyclohexylpentyl)-3-ethylbenzene
CID 91406519
(3-ethylphenoxy)cyclooctane
CID 91220327
N-cyclohexyl-3-ethylaniline
CID 11009024
N-(1-cyclopropylethyl)-3-ethylaniline
CID 43196050
(3S)-3-(3-ethylphenyl)pyrrolidine
CID 130943916
ethylbenzene;2-methyloxane
CID 159203752

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole?
The IUPAC name of 2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole (CID 123564454) is 2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole.
What is the SMILES notation for 2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole?
The canonical SMILES for 2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole is CCc1cccc(CC(Cl)B2OC3CCCCC3O2)c1.
What is the InChIKey of 2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole?
The InChIKey is GLDRMQYJFPLLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BClO2/c1-2-12-6-5-7-13(10-12)11-16(18)17-19-14-8-3-4-9-15(14)20-17/h5-7,10,14-16H,2-4,8-9,11H2,1H3.
What are the key properties of 2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole?
2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole has a molecular weight of 292.62 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole is sourced from PubChem (CID 123564454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).