2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide

C16H13ClFN3O — CID 26508347

IUPAC2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide
SMILESN#CCc1ccc(NC(=O)CNc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H13ClFN3O/c17-14-9-13(5-6-15(14)18)20-10-16(22)21-12-3-1-11(2-4-12)7-8-19/h1-6,9,20H,7,10H2,(H,21,22)
InChIKeyNBMSXYHOZPHXCJ-UHFFFAOYSA-N
MW317.75 g/mol
LogP3.60
Rot. Bonds5

About 2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide

2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide (PubChem CID 26508347) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide
PubChem CID26508347
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide
SMILESN#CCc1ccc(NC(=O)CNc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H13ClFN3O/c17-14-9-13(5-6-15(14)18)20-10-16(22)21-12-3-1-11(2-4-12)7-8-19/h1-6,9,20H,7,10H2,(H,21,22)
InChIKeyNBMSXYHOZPHXCJ-UHFFFAOYSA-N
XLogP3.60
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-fluoroanilino)-N-(4-cyanophenyl)acetamide
CID 9099605
2-[3-chloro-4-(difluoromethoxy)anilino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 26526071
2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide
CID 109008699
N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide
CID 51202790
N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide
CID 110878874
2-(4-chloro-3-fluoroanilino)-N-(4-chlorophenyl)acetamide
CID 47313465
2-(3-chloro-4-fluoroanilino)-N-(3-fluorophenyl)acetamide
CID 9099614
N-(4-chlorophenyl)-2-(3,4-dichloroanilino)acetamide
CID 29294726
2-(3-chloro-4-fluoroanilino)-N-(2,4-dichlorophenyl)acetamide
CID 26437681
N-(3-chloro-4-fluorophenyl)-2-(2-cyanoanilino)acetamide
CID 109008740
N-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54839907
N-[4-(cyanomethyl)phenyl]-2-[3-(trifluoromethoxy)anilino]acetamide
CID 31775100

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide (CID 26508347) is 2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide is N#CCc1ccc(NC(=O)CNc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide?
The InChIKey is NBMSXYHOZPHXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c17-14-9-13(5-6-15(14)18)20-10-16(22)21-12-3-1-11(2-4-12)7-8-19/h1-6,9,20H,7,10H2,(H,21,22).
What are the key properties of 2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide?
2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide has a molecular weight of 317.75 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide is sourced from PubChem (CID 26508347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).