(1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C21H30BFO4 — CID 140773884

IUPAC(1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCC1(OC(=O)c2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2)CCCCC1
InChIInChI=1S/C21H30BFO4/c1-6-21(10-8-7-9-11-21)25-18(24)15-12-16(14-17(23)13-15)22-26-19(2,3)20(4,5)27-22/h12-14H,6-11H2,1-5H3
InChIKeyUZCFOVDTENPPLJ-UHFFFAOYSA-N
MW376.28 g/mol
LogP4.39
Rot. Bonds4

About (1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

(1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 140773884) has the molecular formula C21H30BFO4 and a molecular weight of 376.28 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID140773884
Molecular FormulaC21H30BFO4
Molecular Weight376.28 g/mol
Exact Mass376.22
IUPAC Name(1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCC1(OC(=O)c2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2)CCCCC1
InChIInChI=1S/C21H30BFO4/c1-6-21(10-8-7-9-11-21)25-18(24)15-12-16(14-17(23)13-15)22-26-19(2,3)20(4,5)27-22/h12-14H,6-11H2,1-5H3
InChIKeyUZCFOVDTENPPLJ-UHFFFAOYSA-N
XLogP4.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167739109
(1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate
CID 126604209
methyl 3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153468884
3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid
CID 174249446
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098
[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone
CID 176730990
butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131739855
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 123739849
methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 138111021
1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 166609103
[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 176731028
[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpiperazin-1-yl)methanone
CID 176731032

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of (1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 140773884) is (1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for (1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for (1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CCC1(OC(=O)c2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is UZCFOVDTENPPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BFO4/c1-6-21(10-8-7-9-11-21)25-18(24)15-12-16(14-17(23)13-15)22-26-19(2,3)20(4,5)27-22/h12-14H,6-11H2,1-5H3.
What are the key properties of (1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
(1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 376.28 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 140773884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).