4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide

C18H18FN3O — CID 2995098

IUPAC4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1
InChIInChI=1S/C18H18FN3O/c1-3-22(4-2)15-8-6-14(7-9-15)21-18(23)16-10-5-13(12-20)11-17(16)19/h5-11H,3-4H2,1-2H3,(H,21,23)
InChIKeyXPANEFZWGIXNMT-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.80
Rot. Bonds5

About 4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide

4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide (PubChem CID 2995098) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide
PubChem CID2995098
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1
InChIInChI=1S/C18H18FN3O/c1-3-22(4-2)15-8-6-14(7-9-15)21-18(23)16-10-5-13(12-20)11-17(16)19/h5-11H,3-4H2,1-2H3,(H,21,23)
InChIKeyXPANEFZWGIXNMT-UHFFFAOYSA-N
XLogP3.80
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-[4-(diethylamino)-2-methylphenyl]-2-fluorobenzamide
CID 952855
4-cyano-N-[4-(diethylaminomethyl)phenyl]-2-fluorobenzamide
CID 959360
[4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate
CID 23881794
N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 842943
N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 5177672
N-(4-cyanophenyl)-2-(N-ethyl-3,4-difluoroanilino)acetamide
CID 112843076
4-cyano-2-fluoro-N-(4-piperidin-1-ylphenyl)benzamide
CID 675546
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-cyano-2-fluorobenzamide
CID 3161433
3-(4-cyanoanilino)-N-[4-(diethylamino)phenyl]propanamide
CID 109041719
4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 2989901
4-cyano-2-fluoro-N-[4-(morpholin-4-ium-4-ylmethyl)phenyl]benzamide
CID 7380488
4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 17118267

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide?
The IUPAC name of 4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide (CID 2995098) is 4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide.
What is the SMILES notation for 4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide?
The canonical SMILES for 4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide is CCN(CC)c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1.
What is the InChIKey of 4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide?
The InChIKey is XPANEFZWGIXNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-3-22(4-2)15-8-6-14(7-9-15)21-18(23)16-10-5-13(12-20)11-17(16)19/h5-11H,3-4H2,1-2H3,(H,21,23).
What are the key properties of 4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide?
4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide has a molecular weight of 311.36 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide is sourced from PubChem (CID 2995098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).