(4-chloro-3-nitrophenyl)-trifluoroboranuide

C6H3BClF3NO2- — CID 56845226

IUPAC(4-chloro-3-nitrophenyl)-trifluoroboranuide
SMILESO=[N+]([O-])c1cc([B-](F)(F)F)ccc1Cl
InChIInChI=1S/C6H3BClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H/q-1
InChIKeyBRFIIZBUXFIGLW-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.30
Rot. Bonds2

About (4-chloro-3-nitrophenyl)-trifluoroboranuide

(4-chloro-3-nitrophenyl)-trifluoroboranuide (PubChem CID 56845226) has the molecular formula C6H3BClF3NO2- and a molecular weight of 224.35 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-trifluoroboranuide.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-trifluoroboranuide
PubChem CID56845226
Molecular FormulaC6H3BClF3NO2-
Molecular Weight224.35 g/mol
Exact Mass223.99
IUPAC Name(4-chloro-3-nitrophenyl)-trifluoroboranuide
SMILESO=[N+]([O-])c1cc([B-](F)(F)F)ccc1Cl
InChIInChI=1S/C6H3BClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H/q-1
InChIKeyBRFIIZBUXFIGLW-UHFFFAOYSA-N
XLogP2.30
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

N-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine
CID 162730848
sodium 4-chloro-3-nitrobenzenesulfinate
CID 5169128
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323
1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene
CID 2909341
(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethanamine;hydrochloride
CID 171225891
(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol
CID 124549223
sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride
CID 173077568
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
(2-chloro-3-nitrophenyl)-trifluoroboranuide
CID 167720613
3-(4-chloro-3-nitrophenyl)benzaldehyde
CID 82039643
1-chloro-4-ethylsulfanyl-2-nitrobenzene
CID 91876502

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-trifluoroboranuide?
The IUPAC name of (4-chloro-3-nitrophenyl)-trifluoroboranuide (CID 56845226) is (4-chloro-3-nitrophenyl)-trifluoroboranuide.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-trifluoroboranuide?
The canonical SMILES for (4-chloro-3-nitrophenyl)-trifluoroboranuide is O=[N+]([O-])c1cc([B-](F)(F)F)ccc1Cl.
What is the InChIKey of (4-chloro-3-nitrophenyl)-trifluoroboranuide?
The InChIKey is BRFIIZBUXFIGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H/q-1.
What are the key properties of (4-chloro-3-nitrophenyl)-trifluoroboranuide?
(4-chloro-3-nitrophenyl)-trifluoroboranuide has a molecular weight of 224.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-trifluoroboranuide is sourced from PubChem (CID 56845226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).