N-cyano-3,4,5-trifluorobenzamide

C8H3F3N2O — CID 79194594

IUPACN-cyano-3,4,5-trifluorobenzamide
SMILESN#CNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C8H3F3N2O/c9-5-1-4(8(14)13-3-12)2-6(10)7(5)11/h1-2H,(H,13,14)
InChIKeyKZOJEUDMCFFSBH-UHFFFAOYSA-N
MW200.12 g/mol
LogP1.31
Rot. Bonds1

About N-cyano-3,4,5-trifluorobenzamide

N-cyano-3,4,5-trifluorobenzamide (PubChem CID 79194594) has the molecular formula C8H3F3N2O and a molecular weight of 200.12 g/mol. Its IUPAC name is N-cyano-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-cyano-3,4,5-trifluorobenzamide
PubChem CID79194594
Molecular FormulaC8H3F3N2O
Molecular Weight200.12 g/mol
Exact Mass200.02
IUPAC NameN-cyano-3,4,5-trifluorobenzamide
SMILESN#CNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C8H3F3N2O/c9-5-1-4(8(14)13-3-12)2-6(10)7(5)11/h1-2H,(H,13,14)
InChIKeyKZOJEUDMCFFSBH-UHFFFAOYSA-N
XLogP1.31
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.12
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-cyano-3,4-difluorobenzamide
CID 79195155
methane;3,4,5-trifluoro-N-methylbenzamide
CID 162072247
5-chloro-N-cyanothiophene-3-carboxamide
CID 130908678
3,4,5-trifluoro-N-propan-2-ylbenzamide
CID 63187718
N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide
CID 63185622
3,4,5-trifluoro-N-(1-methylcyclopropyl)benzamide
CID 115634311
3,4,5-trifluoro-N-(2-oxopropyl)benzamide
CID 64997335
3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 63186841
4-amino-3,5-difluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 63185686
N-cyano-3-methylbenzamide
CID 79195079
3-cyano-4,5-difluorobenzoic acid
CID 105440371
3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclohexyl]benzamide
CID 63186883

Frequently Asked Questions

What is the IUPAC name of N-cyano-3,4,5-trifluorobenzamide?
The IUPAC name of N-cyano-3,4,5-trifluorobenzamide (CID 79194594) is N-cyano-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-cyano-3,4,5-trifluorobenzamide?
The canonical SMILES for N-cyano-3,4,5-trifluorobenzamide is N#CNC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-cyano-3,4,5-trifluorobenzamide?
The InChIKey is KZOJEUDMCFFSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2O/c9-5-1-4(8(14)13-3-12)2-6(10)7(5)11/h1-2H,(H,13,14).
What are the key properties of N-cyano-3,4,5-trifluorobenzamide?
N-cyano-3,4,5-trifluorobenzamide has a molecular weight of 200.12 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-3,4,5-trifluorobenzamide is sourced from PubChem (CID 79194594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).