N-acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enamide

C12H9ClFN3O2 — CID 3715823

IUPACN-acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enamide
SMILESCC(=O)NC(=O)C(C#N)=CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H9ClFN3O2/c1-7(18)17-12(19)8(5-15)6-16-9-2-3-11(14)10(13)4-9/h2-4,6,16H,1H3,(H,17,18,19)
InChIKeyOSRHQIMVDRFFKJ-UHFFFAOYSA-N
MW281.67 g/mol
LogP1.96
Rot. Bonds3

About N-acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enamide

N-acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enamide (PubChem CID 3715823) has the molecular formula C12H9ClFN3O2 and a molecular weight of 281.67 g/mol. Its IUPAC name is N-acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enamide
PubChem CID3715823
Molecular FormulaC12H9ClFN3O2
Molecular Weight281.67 g/mol
Exact Mass281.04
IUPAC NameN-acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enamide
SMILESCC(=O)NC(=O)C(C#N)=CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H9ClFN3O2/c1-7(18)17-12(19)8(5-15)6-16-9-2-3-11(14)10(13)4-9/h2-4,6,16H,1H3,(H,17,18,19)
InChIKeyOSRHQIMVDRFFKJ-UHFFFAOYSA-N
XLogP1.96
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enamide?
The IUPAC name of N-acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enamide (CID 3715823) is N-acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enamide.
What is the SMILES notation for N-acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enamide?
The canonical SMILES for N-acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enamide is CC(=O)NC(=O)C(C#N)=CNc1ccc(F)c(Cl)c1.
What is the InChIKey of N-acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enamide?
The InChIKey is OSRHQIMVDRFFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O2/c1-7(18)17-12(19)8(5-15)6-16-9-2-3-11(14)10(13)4-9/h2-4,6,16H,1H3,(H,17,18,19).
What are the key properties of N-acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enamide?
N-acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enamide has a molecular weight of 281.67 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 3715823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).