N-(4-cyanobutyl)-2,3,4-trifluorobenzamide

C12H11F3N2O — CID 79749440

IUPACN-(4-cyanobutyl)-2,3,4-trifluorobenzamide
SMILESN#CCCCCNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H11F3N2O/c13-9-5-4-8(10(14)11(9)15)12(18)17-7-3-1-2-6-16/h4-5H,1-3,7H2,(H,17,18)
InChIKeyBEVZOEPRUGFDAF-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.53
Rot. Bonds5

About N-(4-cyanobutyl)-2,3,4-trifluorobenzamide

N-(4-cyanobutyl)-2,3,4-trifluorobenzamide (PubChem CID 79749440) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is N-(4-cyanobutyl)-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-(4-cyanobutyl)-2,3,4-trifluorobenzamide
PubChem CID79749440
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC NameN-(4-cyanobutyl)-2,3,4-trifluorobenzamide
SMILESN#CCCCCNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H11F3N2O/c13-9-5-4-8(10(14)11(9)15)12(18)17-7-3-1-2-6-16/h4-5H,1-3,7H2,(H,17,18)
InChIKeyBEVZOEPRUGFDAF-UHFFFAOYSA-N
XLogP2.53
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide
CID 63284457
2,3,4-trifluoro-N-(5-hydroxypentyl)benzamide
CID 108797326
N-(4-chlorobutyl)-2,3,4-trifluorobenzamide
CID 106845363
N-(4-bromobutyl)-2,3,4-trifluorobenzamide
CID 106845799
2,3,4-trifluoro-N-(6-iodohexyl)benzamide
CID 107848024
N-(4-cyanobutyl)-3,4-difluorobenzamide
CID 63284826
N-(3-cyanopropyl)-2,4-difluorobenzamide
CID 62667575
7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid
CID 79757091
N-(2-bromoethyl)-2,3,4-trifluorobenzamide
CID 79749872
N-(4-chloropentyl)-2,3,4-trifluorobenzamide
CID 106129404
1-N,4-N-bis(5-cyanopentyl)benzene-1,4-dicarboxamide
CID 11783188
N-(4-cyanobutyl)-2-methylsulfanylbenzamide
CID 78929278

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanobutyl)-2,3,4-trifluorobenzamide?
The IUPAC name of N-(4-cyanobutyl)-2,3,4-trifluorobenzamide (CID 79749440) is N-(4-cyanobutyl)-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-(4-cyanobutyl)-2,3,4-trifluorobenzamide?
The canonical SMILES for N-(4-cyanobutyl)-2,3,4-trifluorobenzamide is N#CCCCCNC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(4-cyanobutyl)-2,3,4-trifluorobenzamide?
The InChIKey is BEVZOEPRUGFDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c13-9-5-4-8(10(14)11(9)15)12(18)17-7-3-1-2-6-16/h4-5H,1-3,7H2,(H,17,18).
What are the key properties of N-(4-cyanobutyl)-2,3,4-trifluorobenzamide?
N-(4-cyanobutyl)-2,3,4-trifluorobenzamide has a molecular weight of 256.23 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanobutyl)-2,3,4-trifluorobenzamide is sourced from PubChem (CID 79749440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).