(2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid

C9H11BFNO4 — CID 155689872

IUPAC(2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid
SMILESCC(C)c1cc(F)c(B(O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11BFNO4/c1-5(2)6-3-8(11)7(10(13)14)4-9(6)12(15)16/h3-5,13-14H,1-2H3
InChIKeyBPJIIHIZRTYMSM-UHFFFAOYSA-N
MW227.00 g/mol
LogP0.54
Rot. Bonds3

About (2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid

(2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid (PubChem CID 155689872) has the molecular formula C9H11BFNO4 and a molecular weight of 227.00 g/mol. Its IUPAC name is (2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid.

Molecular Properties

Compound Name(2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid
PubChem CID155689872
Molecular FormulaC9H11BFNO4
Molecular Weight227.00 g/mol
Exact Mass227.08
IUPAC Name(2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid
SMILESCC(C)c1cc(F)c(B(O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11BFNO4/c1-5(2)6-3-8(11)7(10(13)14)4-9(6)12(15)16/h3-5,13-14H,1-2H3
InChIKeyBPJIIHIZRTYMSM-UHFFFAOYSA-N
XLogP0.54
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.00
LogP ≤ 50.54
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

(2-fluoro-4-nitro-5-propan-2-ylphenyl)-methylidene-λ3-iodane
CID 163764010
1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
4-nitro-2,5-di(propan-2-yl)aniline
CID 21491970
3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one
CID 66112684
1-(dimethoxymethyl)-4,5-difluoro-2-nitrobenzene
CID 19094713
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643
(2,3,4-trichloro-5-nitrophenyl)boronic acid
CID 46738897
(2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid
CID 166471046
3-(4-chloro-5-fluoro-2-nitrophenyl)butan-2-amine
CID 66079416
3-fluoro-2-methyl-6-nitro-5-propan-2-ylpyridine
CID 163691344
(2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid
CID 66512904
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid?
The IUPAC name of (2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid (CID 155689872) is (2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid.
What is the SMILES notation for (2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid?
The canonical SMILES for (2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid is CC(C)c1cc(F)c(B(O)O)cc1[N+](=O)[O-].
What is the InChIKey of (2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid?
The InChIKey is BPJIIHIZRTYMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BFNO4/c1-5(2)6-3-8(11)7(10(13)14)4-9(6)12(15)16/h3-5,13-14H,1-2H3.
What are the key properties of (2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid?
(2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid has a molecular weight of 227.00 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid is sourced from PubChem (CID 155689872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).