3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile

C10H8BFN2O2 — CID 167470459

IUPAC3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile
SMILESN#CB1CC(c2ccc([N+](=O)[O-])c(F)c2)C1
InChIInChI=1S/C10H8BFN2O2/c12-9-3-7(1-2-10(9)14(15)16)8-4-11(5-8)6-13/h1-3,8H,4-5H2
InChIKeyFONKKZRFGQGTGF-UHFFFAOYSA-N
MW218.00 g/mol
LogP2.39
Rot. Bonds2

About 3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile

3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile (PubChem CID 167470459) has the molecular formula C10H8BFN2O2 and a molecular weight of 218.00 g/mol. Its IUPAC name is 3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile
PubChem CID167470459
Molecular FormulaC10H8BFN2O2
Molecular Weight218.00 g/mol
Exact Mass218.07
IUPAC Name3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile
SMILESN#CB1CC(c2ccc([N+](=O)[O-])c(F)c2)C1
InChIInChI=1S/C10H8BFN2O2/c12-9-3-7(1-2-10(9)14(15)16)8-4-11(5-8)6-13/h1-3,8H,4-5H2
InChIKeyFONKKZRFGQGTGF-UHFFFAOYSA-N
XLogP2.39
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.00
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(3-fluoro-4-nitrophenyl)piperidine
CID 83403967
4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate
CID 159413937
4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene
CID 66344105
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile
CID 82854286
2-(3-bromocyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343806
2-fluoro-1-nitro-4-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene
CID 57036171
(3-fluoro-4-nitrophenyl)-trimethylsilane
CID 59140187
2,4-difluoro-6-nitrobenzonitrile
CID 119017167
4-(5-fluoro-2-nitrophenoxy)cyclopentane-1,2-diol
CID 76781849
N-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide
CID 62681821
1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene
CID 122632001

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile?
The IUPAC name of 3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile (CID 167470459) is 3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile.
What is the SMILES notation for 3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile?
The canonical SMILES for 3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile is N#CB1CC(c2ccc([N+](=O)[O-])c(F)c2)C1.
What is the InChIKey of 3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile?
The InChIKey is FONKKZRFGQGTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BFN2O2/c12-9-3-7(1-2-10(9)14(15)16)8-4-11(5-8)6-13/h1-3,8H,4-5H2.
What are the key properties of 3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile?
3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile has a molecular weight of 218.00 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile is sourced from PubChem (CID 167470459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).