trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide

C7H5BF4NO2- — CID 171373996

IUPACtrifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide
SMILESO=[N+]([O-])c1cccc(F)c1C[B-](F)(F)F
InChIInChI=1S/C7H5BF4NO2/c9-6-2-1-3-7(13(14)15)5(6)4-8(10,11)12/h1-3H,4H2/q-1
InChIKeyJZLWHCITNUZAIT-UHFFFAOYSA-N
MW221.93 g/mol
LogP2.66
Rot. Bonds3

About trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide

trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide (PubChem CID 171373996) has the molecular formula C7H5BF4NO2- and a molecular weight of 221.93 g/mol. Its IUPAC name is trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide
PubChem CID171373996
Molecular FormulaC7H5BF4NO2-
Molecular Weight221.93 g/mol
Exact Mass222.04
IUPAC Nametrifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide
SMILESO=[N+]([O-])c1cccc(F)c1C[B-](F)(F)F
InChIInChI=1S/C7H5BF4NO2/c9-6-2-1-3-7(13(14)15)5(6)4-8(10,11)12/h1-3H,4H2/q-1
InChIKeyJZLWHCITNUZAIT-UHFFFAOYSA-N
XLogP2.66
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.93
LogP ≤ 52.66
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'}

Analyze trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-bromo-6-nitrophenyl)methyl-trifluoroboranuide
CID 171374100
2-(3-chloropropyl)-1-fluoro-3-nitrobenzene
CID 118802068
potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide
CID 104832470
2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
CID 75993446
azanylidyneazanium;1-fluoro-2-nitrobenzene;tetrafluoroborate
CID 88846875
(2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate
CID 59550483
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 56805798
2-fluoro-6-nitroaniline;hydrochloride
CID 169225840
(2-chloro-3-nitrophenyl)-trifluoroboranuide
CID 167720613
4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol
CID 111488546

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide?
The IUPAC name of trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide (CID 171373996) is trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide?
The canonical SMILES for trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide is O=[N+]([O-])c1cccc(F)c1C[B-](F)(F)F.
What is the InChIKey of trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide?
The InChIKey is JZLWHCITNUZAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BF4NO2/c9-6-2-1-3-7(13(14)15)5(6)4-8(10,11)12/h1-3H,4H2/q-1.
What are the key properties of trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide?
trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide has a molecular weight of 221.93 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide is sourced from PubChem (CID 171373996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).