N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide

C18H17FN2O — CID 86979034

IUPACN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide
SMILESCc1ccc(N(CCC#N)C(=O)c2ccccc2F)cc1C
InChIInChI=1S/C18H17FN2O/c1-13-8-9-15(12-14(13)2)21(11-5-10-20)18(22)16-6-3-4-7-17(16)19/h3-4,6-9,12H,5,11H2,1-2H3
InChIKeyLTTKVSWTOQPRJG-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.00
Rot. Bonds4

About N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide

N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide (PubChem CID 86979034) has the molecular formula C18H17FN2O and a molecular weight of 296.34 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide
PubChem CID86979034
Molecular FormulaC18H17FN2O
Molecular Weight296.34 g/mol
Exact Mass296.13
IUPAC NameN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide
SMILESCc1ccc(N(CCC#N)C(=O)c2ccccc2F)cc1C
InChIInChI=1S/C18H17FN2O/c1-13-8-9-15(12-14(13)2)21(11-5-10-20)18(22)16-6-3-4-7-17(16)19/h3-4,6-9,12H,5,11H2,1-2H3
InChIKeyLTTKVSWTOQPRJG-UHFFFAOYSA-N
XLogP4.00
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)thiophene-2-carboxamide
CID 86979013
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 78833376
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide
CID 98486914
N-(2-cyanoethyl)-2-hydroxy-3-methyl-N-phenylbenzamide
CID 24708338
N-(cyanomethyl)-2-fluoro-N-phenylbenzamide
CID 82131953
N-(2-cyanoethyl)-3,4-difluoro-N-phenylbenzamide
CID 24702771
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112805473
2-(2-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 43036548
methyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate
CID 86791153
N-[2-(N-acetyl-4-bromo-3-methylanilino)ethyl]-2-fluorobenzamide
CID 113062914
N-(2-aminoethyl)-2-fluoro-N-(4-fluorophenyl)benzamide
CID 28769276
N-(2-cyanoethyl)-N,3,4-trimethylbenzamide
CID 2215664

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide (CID 86979034) is N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide is Cc1ccc(N(CCC#N)C(=O)c2ccccc2F)cc1C.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide?
The InChIKey is LTTKVSWTOQPRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-13-8-9-15(12-14(13)2)21(11-5-10-20)18(22)16-6-3-4-7-17(16)19/h3-4,6-9,12H,5,11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide?
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide has a molecular weight of 296.34 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide is sourced from PubChem (CID 86979034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).