N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide

C11H9F3N2O — CID 79017496

IUPACN-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide
SMILESCCN(CC#N)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H9F3N2O/c1-2-16(6-5-15)11(17)7-3-4-8(12)10(14)9(7)13/h3-4H,2,6H2,1H3
InChIKeyUDFYFJGDCPVKKA-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.09
Rot. Bonds3

About N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide

N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide (PubChem CID 79017496) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide
PubChem CID79017496
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC NameN-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide
SMILESCCN(CC#N)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H9F3N2O/c1-2-16(6-5-15)11(17)7-3-4-8(12)10(14)9(7)13/h3-4H,2,6H2,1H3
InChIKeyUDFYFJGDCPVKKA-UHFFFAOYSA-N
XLogP2.09
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.09
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)-2,3,4-trifluoro-N-prop-2-ynylbenzamide
CID 114208850
N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide
CID 79017323
N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide
CID 79016917
N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 62611797
N-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide
CID 108574424
4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide
CID 61227255
2,3,4-trifluoro-N-heptyl-N-octylbenzamide
CID 533120
N-(4-cyanobutyl)-2,3,4-trifluorobenzamide
CID 79749440
N-butyl-2,3,4-trifluoro-N-(2-hydroxyethyl)benzamide
CID 79749456
N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide
CID 107020704
5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide
CID 60955236
3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide
CID 103989186

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide?
The IUPAC name of N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide (CID 79017496) is N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide?
The canonical SMILES for N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide is CCN(CC#N)C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide?
The InChIKey is UDFYFJGDCPVKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c1-2-16(6-5-15)11(17)7-3-4-8(12)10(14)9(7)13/h3-4H,2,6H2,1H3.
What are the key properties of N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide?
N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide has a molecular weight of 242.20 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide is sourced from PubChem (CID 79017496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).