(2-chloro-3-nitrophenyl)-trifluoroboranuide

C6H3BClF3NO2- — CID 167720613

IUPAC(2-chloro-3-nitrophenyl)-trifluoroboranuide
SMILESO=[N+]([O-])c1cccc([B-](F)(F)F)c1Cl
InChIInChI=1S/C6H3BClF3NO2/c8-6-4(7(9,10)11)2-1-3-5(6)12(13)14/h1-3H/q-1
InChIKeyAWLPBSONIJRUCT-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.30
Rot. Bonds2

About (2-chloro-3-nitrophenyl)-trifluoroboranuide

(2-chloro-3-nitrophenyl)-trifluoroboranuide (PubChem CID 167720613) has the molecular formula C6H3BClF3NO2- and a molecular weight of 224.35 g/mol. Its IUPAC name is (2-chloro-3-nitrophenyl)-trifluoroboranuide.

Molecular Properties

Compound Name(2-chloro-3-nitrophenyl)-trifluoroboranuide
PubChem CID167720613
Molecular FormulaC6H3BClF3NO2-
Molecular Weight224.35 g/mol
Exact Mass223.99
IUPAC Name(2-chloro-3-nitrophenyl)-trifluoroboranuide
SMILESO=[N+]([O-])c1cccc([B-](F)(F)F)c1Cl
InChIInChI=1S/C6H3BClF3NO2/c8-6-4(7(9,10)11)2-1-3-5(6)12(13)14/h1-3H/q-1
InChIKeyAWLPBSONIJRUCT-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

2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
1-bromo-2-chloro-3-nitrobenzene
CID 22736053
2-chloro-1-(difluoromethyl)-3-nitrobenzene
CID 71239400
2-chloro-3-nitrobenzoyl bromide
CID 139677086
2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 119024808
1-chloro-2-methyl-3-nitrobenzene
CID 6740
lithium 2-chloro-3-nitrobenzenesulfonate
CID 101305328
potassium (2,3-dichlorophenyl)-trifluoroboranuide
CID 63676783
trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide
CID 171373996
azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid
CID 174219269
(2-bromo-6-nitrophenyl)methyl-trifluoroboranuide
CID 171374100
1-chloro-3-nitro-2-(trifluoromethyl)benzene
CID 11075091

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-nitrophenyl)-trifluoroboranuide?
The IUPAC name of (2-chloro-3-nitrophenyl)-trifluoroboranuide (CID 167720613) is (2-chloro-3-nitrophenyl)-trifluoroboranuide.
What is the SMILES notation for (2-chloro-3-nitrophenyl)-trifluoroboranuide?
The canonical SMILES for (2-chloro-3-nitrophenyl)-trifluoroboranuide is O=[N+]([O-])c1cccc([B-](F)(F)F)c1Cl.
What is the InChIKey of (2-chloro-3-nitrophenyl)-trifluoroboranuide?
The InChIKey is AWLPBSONIJRUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BClF3NO2/c8-6-4(7(9,10)11)2-1-3-5(6)12(13)14/h1-3H/q-1.
What are the key properties of (2-chloro-3-nitrophenyl)-trifluoroboranuide?
(2-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 (2-chloro-3-nitrophenyl)-trifluoroboranuide is sourced from PubChem (CID 167720613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).