3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid

C15H17BF2O4 — CID 175399829

IUPAC3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
SMILESCC1(C)OB(c2cc(F)c(C=CC(=O)O)c(F)c2)OC1(C)C
InChIInChI=1S/C15H17BF2O4/c1-14(2)15(3,4)22-16(21-14)9-7-11(17)10(12(18)8-9)5-6-13(19)20/h5-8H,1-4H3,(H,19,20)
InChIKeyHBSPYDKJQBTSRF-UHFFFAOYSA-N
MW310.11 g/mol
LogP2.36
Rot. Bonds3

About 3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid

3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid (PubChem CID 175399829) has the molecular formula C15H17BF2O4 and a molecular weight of 310.11 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
PubChem CID175399829
Molecular FormulaC15H17BF2O4
Molecular Weight310.11 g/mol
Exact Mass310.12
IUPAC Name3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
SMILESCC1(C)OB(c2cc(F)c(C=CC(=O)O)c(F)c2)OC1(C)C
InChIInChI=1S/C15H17BF2O4/c1-14(2)15(3,4)22-16(21-14)9-7-11(17)10(12(18)8-9)5-6-13(19)20/h5-8H,1-4H3,(H,19,20)
InChIKeyHBSPYDKJQBTSRF-UHFFFAOYSA-N
XLogP2.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
CID 75487324
3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 169460440
methyl 3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757982
2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167697714
(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 23143267
methyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757983
2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 162785377
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
4-bromo-2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 131676941
2-(3,5-difluoro-4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169355488
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid
CID 175100743

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid (CID 175399829) is 3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid is CC1(C)OB(c2cc(F)c(C=CC(=O)O)c(F)c2)OC1(C)C.
What is the InChIKey of 3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is HBSPYDKJQBTSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BF2O4/c1-14(2)15(3,4)22-16(21-14)9-7-11(17)10(12(18)8-9)5-6-13(19)20/h5-8H,1-4H3,(H,19,20).
What are the key properties of 3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid?
3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 310.11 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 175399829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).