[3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid

C10H12BF3O4 — CID 74788670

IUPAC[3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid
SMILESCC(C)Oc1cc(B(O)O)ccc1OC(F)(F)F
InChIInChI=1S/C10H12BF3O4/c1-6(2)17-9-5-7(11(15)16)3-4-8(9)18-10(12,13)14/h3-6,15-16H,1-2H3
InChIKeyGMSQFZIIBMNSRQ-UHFFFAOYSA-N
MW264.01 g/mol
LogP1.05
Rot. Bonds4

About [3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid

[3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 74788670) has the molecular formula C10H12BF3O4 and a molecular weight of 264.01 g/mol. Its IUPAC name is [3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid
PubChem CID74788670
Molecular FormulaC10H12BF3O4
Molecular Weight264.01 g/mol
Exact Mass264.08
IUPAC Name[3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid
SMILESCC(C)Oc1cc(B(O)O)ccc1OC(F)(F)F
InChIInChI=1S/C10H12BF3O4/c1-6(2)17-9-5-7(11(15)16)3-4-8(9)18-10(12,13)14/h3-6,15-16H,1-2H3
InChIKeyGMSQFZIIBMNSRQ-UHFFFAOYSA-N
XLogP1.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.01
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-borono-4-propan-2-yloxyphenyl)boronic acid
CID 5162251
3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526
(3-methyl-4-propan-2-yloxyphenyl)boronic acid
CID 23005368
(4-hydroxy-3-propan-2-yloxyphenyl)boronic acid
CID 124705136
3-propan-2-yloxy-4-(trifluoromethoxy)benzaldehyde
CID 164893527
[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid
CID 150926385
5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid
CID 159884898
(3-but-3-en-2-yloxy-4-fluorophenyl)boronic acid
CID 114674548
(4-fluoro-3-pentan-3-yloxyphenyl)boronic acid
CID 114674666
[4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid
CID 69103532
[2-(trifluoromethoxy)phenyl]boronic acid
CID 2777204
(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid
CID 56776637

Frequently Asked Questions

What is the IUPAC name of [3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of [3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid (CID 74788670) is [3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for [3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for [3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid is CC(C)Oc1cc(B(O)O)ccc1OC(F)(F)F.
What is the InChIKey of [3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is GMSQFZIIBMNSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BF3O4/c1-6(2)17-9-5-7(11(15)16)3-4-8(9)18-10(12,13)14/h3-6,15-16H,1-2H3.
What are the key properties of [3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid?
[3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 264.01 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 74788670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).