6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde

C17H22BFO4 — CID 170801750

IUPAC6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde
SMILESCc1ccc(F)c(C=O)c1C=C(CO)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BFO4/c1-11-6-7-15(19)14(10-21)13(11)8-12(9-20)18-22-16(2,3)17(4,5)23-18/h6-8,10,20H,9H2,1-5H3
InChIKeyCIDBGDCEQPTUKY-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.95
Rot. Bonds4

About 6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde

6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde (PubChem CID 170801750) has the molecular formula C17H22BFO4 and a molecular weight of 320.17 g/mol. Its IUPAC name is 6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde
PubChem CID170801750
Molecular FormulaC17H22BFO4
Molecular Weight320.17 g/mol
Exact Mass320.16
IUPAC Name6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde
SMILESCc1ccc(F)c(C=O)c1C=C(CO)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BFO4/c1-11-6-7-15(19)14(10-21)13(11)8-12(9-20)18-22-16(2,3)17(4,5)23-18/h6-8,10,20H,9H2,1-5H3
InChIKeyCIDBGDCEQPTUKY-UHFFFAOYSA-N
XLogP2.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(3-fluoro-2-formyl-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809895
1-[4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170801754
6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde
CID 170801223
2-hydroxy-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170801306
3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802053
3-(4-fluoro-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801336
3-(2-fluoro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801315
3-(2-fluoro-5-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802386
3-(4-fluoro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805858
4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170801456
3-(2,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801003
3-(4-ethenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800993

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde?
The IUPAC name of 6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde (CID 170801750) is 6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde.
What is the SMILES notation for 6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde?
The canonical SMILES for 6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde is Cc1ccc(F)c(C=O)c1C=C(CO)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde?
The InChIKey is CIDBGDCEQPTUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BFO4/c1-11-6-7-15(19)14(10-21)13(11)8-12(9-20)18-22-16(2,3)17(4,5)23-18/h6-8,10,20H,9H2,1-5H3.
What are the key properties of 6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde?
6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde has a molecular weight of 320.17 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde is sourced from PubChem (CID 170801750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).