N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide

C13H7ClFN5O — CID 168607036

IUPACN-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)c(F)cc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C13H7ClFN5O/c1-7(21)19-11-2-9(14)10(15)3-12(11)20-13(6-18)8(4-16)5-17/h2-3,20H,1H3,(H,19,21)
InChIKeyREQVETDDZMWPIV-UHFFFAOYSA-N
MW303.68 g/mol
LogP2.67
Rot. Bonds3

About N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide

N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide (PubChem CID 168607036) has the molecular formula C13H7ClFN5O and a molecular weight of 303.68 g/mol. Its IUPAC name is N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide
PubChem CID168607036
Molecular FormulaC13H7ClFN5O
Molecular Weight303.68 g/mol
Exact Mass303.03
IUPAC NameN-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)c(F)cc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C13H7ClFN5O/c1-7(21)19-11-2-9(14)10(15)3-12(11)20-13(6-18)8(4-16)5-17/h2-3,20H,1H3,(H,19,21)
InChIKeyREQVETDDZMWPIV-UHFFFAOYSA-N
XLogP2.67
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.68
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610202
2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile
CID 168606921
[4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate
CID 168609856
4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606194
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
N-(4-acetamido-2,5-difluorophenyl)acetamide
CID 176892585
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168610806
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide
CID 168522906
2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168608107
2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609705

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide?
The IUPAC name of N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide (CID 168607036) is N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide.
What is the SMILES notation for N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide?
The canonical SMILES for N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide is CC(=O)Nc1cc(Cl)c(F)cc1NC(C#N)=C(C#N)C#N.
What is the InChIKey of N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide?
The InChIKey is REQVETDDZMWPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFN5O/c1-7(21)19-11-2-9(14)10(15)3-12(11)20-13(6-18)8(4-16)5-17/h2-3,20H,1H3,(H,19,21).
What are the key properties of N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide?
N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide has a molecular weight of 303.68 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide is sourced from PubChem (CID 168607036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).