[4-nitro-2-(trifluoromethyl)phenyl]boronic acid

C7H5BF3NO4 — CID 15541255

IUPAC[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
SMILESO=[N+]([O-])c1ccc(B(O)O)c(C(F)(F)F)c1
InChIInChI=1S/C7H5BF3NO4/c9-7(10,11)5-3-4(12(15)16)1-2-6(5)8(13)14/h1-3,13-14H
InChIKeyMBAPFNMGNZZWDX-UHFFFAOYSA-N
MW234.93 g/mol
LogP0.29
Rot. Bonds2

About [4-nitro-2-(trifluoromethyl)phenyl]boronic acid

[4-nitro-2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 15541255) has the molecular formula C7H5BF3NO4 and a molecular weight of 234.93 g/mol. Its IUPAC name is [4-nitro-2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
PubChem CID15541255
Molecular FormulaC7H5BF3NO4
Molecular Weight234.93 g/mol
Exact Mass235.03
IUPAC Name[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
SMILESO=[N+]([O-])c1ccc(B(O)O)c(C(F)(F)F)c1
InChIInChI=1S/C7H5BF3NO4/c9-7(10,11)5-3-4(12(15)16)1-2-6(5)8(13)14/h1-3,13-14H
InChIKeyMBAPFNMGNZZWDX-UHFFFAOYSA-N
XLogP0.29
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.93
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one
CID 55161988
2-[4-nitro-2-(trifluoromethyl)anilino]propanamide
CID 54935716
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione
CID 59603023
2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine
CID 57142746
ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
CID 52731616
2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90422452
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63203046
(4-nitro-2-phenylphenyl)boronic acid
CID 150240507
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
CID 174686431

Frequently Asked Questions

What is the IUPAC name of [4-nitro-2-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [4-nitro-2-(trifluoromethyl)phenyl]boronic acid (CID 15541255) is [4-nitro-2-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [4-nitro-2-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [4-nitro-2-(trifluoromethyl)phenyl]boronic acid is O=[N+]([O-])c1ccc(B(O)O)c(C(F)(F)F)c1.
What is the InChIKey of [4-nitro-2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is MBAPFNMGNZZWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BF3NO4/c9-7(10,11)5-3-4(12(15)16)1-2-6(5)8(13)14/h1-3,13-14H.
What are the key properties of [4-nitro-2-(trifluoromethyl)phenyl]boronic acid?
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 234.93 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 15541255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).