trifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide

C8H7BF4NO- — CID 91659200

IUPACtrifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide
SMILESCNC(=O)c1cccc([B-](F)(F)F)c1F
InChIInChI=1S/C8H7BF4NO/c1-14-8(15)5-3-2-4-6(7(5)10)9(11,12)13/h2-4H,1H3,(H,14,15)/q-1
InChIKeySYFKPNBBVDZCSB-UHFFFAOYSA-N
MW219.95 g/mol
LogP1.24
Rot. Bonds2

About trifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide

trifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide (PubChem CID 91659200) has the molecular formula C8H7BF4NO- and a molecular weight of 219.95 g/mol. Its IUPAC name is trifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide
PubChem CID91659200
Molecular FormulaC8H7BF4NO-
Molecular Weight219.95 g/mol
Exact Mass220.06
IUPAC Nametrifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide
SMILESCNC(=O)c1cccc([B-](F)(F)F)c1F
InChIInChI=1S/C8H7BF4NO/c1-14-8(15)5-3-2-4-6(7(5)10)9(11,12)13/h2-4H,1H3,(H,14,15)/q-1
InChIKeySYFKPNBBVDZCSB-UHFFFAOYSA-N
XLogP1.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.95
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethane;2-fluoro-N-methylbenzamide
CID 178102327
2-fluoro-N-methylbenzamide;hydrate
CID 141303255
3-fluoro-N-methyl-2-sulfanylbenzamide
CID 175999607
ethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide
CID 143768663
2,3-difluoro-N-(methylaminomethyl)benzamide
CID 140814501
ethane;N,2,3-trimethylbenzamide
CID 178108869
2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)benzoyl]amino]pentyl]-1-N-methylbenzene-1,3-dicarboxamide
CID 102039466
N,2-dimethyl-3-(trifluoromethyl)benzamide
CID 67627642
2,3,5-trifluoro-N-methylbenzamide
CID 58656809
N,2-dimethylbenzamide;trifluoroborane
CID 174957672
N-methyl-2-(trifluoromethyl)benzamide
CID 4216112
3-(2,6-dimethyloctan-4-yl)-2-fluoro-N-methylbenzamide
CID 176576865

Frequently Asked Questions

What is the IUPAC name of trifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide?
The IUPAC name of trifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide (CID 91659200) is trifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide.
What is the SMILES notation for trifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide?
The canonical SMILES for trifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide is CNC(=O)c1cccc([B-](F)(F)F)c1F.
What is the InChIKey of trifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide?
The InChIKey is SYFKPNBBVDZCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF4NO/c1-14-8(15)5-3-2-4-6(7(5)10)9(11,12)13/h2-4H,1H3,(H,14,15)/q-1.
What are the key properties of trifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide?
trifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide has a molecular weight of 219.95 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[2-fluoro-3-(methylcarbamoyl)phenyl]boranuide is sourced from PubChem (CID 91659200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).