N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide

C10H7F3N2O — CID 79017323

IUPACN-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide
SMILESCN(CC#N)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C10H7F3N2O/c1-15(5-4-14)10(16)6-2-3-7(11)9(13)8(6)12/h2-3H,5H2,1H3
InChIKeyLGABCIYNIICHEZ-UHFFFAOYSA-N
MW228.17 g/mol
LogP1.70
Rot. Bonds2

About N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide

N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide (PubChem CID 79017323) has the molecular formula C10H7F3N2O and a molecular weight of 228.17 g/mol. Its IUPAC name is N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide
PubChem CID79017323
Molecular FormulaC10H7F3N2O
Molecular Weight228.17 g/mol
Exact Mass228.05
IUPAC NameN-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide
SMILESCN(CC#N)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C10H7F3N2O/c1-15(5-4-14)10(16)6-2-3-7(11)9(13)8(6)12/h2-3H,5H2,1H3
InChIKeyLGABCIYNIICHEZ-UHFFFAOYSA-N
XLogP1.70
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide
CID 79017496
N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide
CID 79016917
N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide
CID 114208850
2,3,4-trifluoro-N-(2-hydroxyethyl)-N-methylbenzamide
CID 67489578
N-(2-amino-2-oxoethyl)-2,3,4-trifluoro-N-methylbenzamide
CID 82086017
N-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide
CID 114242756
2,3,4-trifluoro-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide
CID 108797327
N-(4-cyanobutyl)-2,3,4-trifluorobenzamide
CID 79749440
N-[(3-aminophenyl)methyl]-2,3,4-trifluoro-N-methylbenzamide
CID 79757071
2-bromo-N-(cyanomethyl)-N-methylfuran-3-carboxamide
CID 106852111
2-chloro-N-(cyanomethyl)-5-hydroxy-N-methylbenzamide
CID 106500987
2-chloro-N-(cyanomethyl)-5-fluoro-N-methylpyridine-3-carboxamide
CID 103892317

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide?
The IUPAC name of N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide (CID 79017323) is N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide.
What is the SMILES notation for N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide?
The canonical SMILES for N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide is CN(CC#N)C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide?
The InChIKey is LGABCIYNIICHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O/c1-15(5-4-14)10(16)6-2-3-7(11)9(13)8(6)12/h2-3H,5H2,1H3.
What are the key properties of N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide?
N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide has a molecular weight of 228.17 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide is sourced from PubChem (CID 79017323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).