[3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid

C13H20BFO2 — CID 58807415

IUPAC[3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid
SMILESCC[C@H](C)CCc1c(C)cc(B(O)O)cc1F
InChIInChI=1S/C13H20BFO2/c1-4-9(2)5-6-12-10(3)7-11(14(16)17)8-13(12)15/h7-9,16-17H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyMIVVRDJXPCQZSK-VIFPVBQESA-N
MW238.11 g/mol
LogP1.79
Rot. Bonds5

About [3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid

[3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid (PubChem CID 58807415) has the molecular formula C13H20BFO2 and a molecular weight of 238.11 g/mol. Its IUPAC name is [3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid
PubChem CID58807415
Molecular FormulaC13H20BFO2
Molecular Weight238.11 g/mol
Exact Mass238.15
IUPAC Name[3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid
SMILESCC[C@H](C)CCc1c(C)cc(B(O)O)cc1F
InChIInChI=1S/C13H20BFO2/c1-4-9(2)5-6-12-10(3)7-11(14(16)17)8-13(12)15/h7-9,16-17H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyMIVVRDJXPCQZSK-VIFPVBQESA-N
XLogP1.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid (CID 58807415) is [3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid is CC[C@H](C)CCc1c(C)cc(B(O)O)cc1F.
What is the InChIKey of [3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid?
The InChIKey is MIVVRDJXPCQZSK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20BFO2/c1-4-9(2)5-6-12-10(3)7-11(14(16)17)8-13(12)15/h7-9,16-17H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of [3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid?
[3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid has a molecular weight of 238.11 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid is sourced from PubChem (CID 58807415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).