3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide

C10H6ClFN2O — CID 57063759

IUPAC3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1cccc(Cl)c1F)C(N)=O
InChIInChI=1S/C10H6ClFN2O/c11-8-3-1-2-6(9(8)12)4-7(5-13)10(14)15/h1-4H,(H2,14,15)
InChIKeyMXBREIHYOXIUQF-UHFFFAOYSA-N
MW224.62 g/mol
LogP1.87
Rot. Bonds2

About 3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide

3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide (PubChem CID 57063759) has the molecular formula C10H6ClFN2O and a molecular weight of 224.62 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide
PubChem CID57063759
Molecular FormulaC10H6ClFN2O
Molecular Weight224.62 g/mol
Exact Mass224.02
IUPAC Name3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1cccc(Cl)c1F)C(N)=O
InChIInChI=1S/C10H6ClFN2O/c11-8-3-1-2-6(9(8)12)4-7(5-13)10(14)15/h1-4H,(H2,14,15)
InChIKeyMXBREIHYOXIUQF-UHFFFAOYSA-N
XLogP1.87
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.62
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

2-cyano-N-(2,6-dichlorophenyl)-3-(2,3-difluorophenyl)prop-2-enamide
CID 72688956
3-(2-bromo-6-chlorophenyl)-2-cyanoprop-2-enamide
CID 136573910
(Z)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enethioamide
CID 729911
(E)-3-(3-chloro-2-fluorophenyl)-2-methylprop-2-enoic acid
CID 122235620
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enamide
CID 122366406
3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile
CID 67296942
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide
CID 50885831
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
(Z)-3-(5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enamide
CID 5383858
3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide
CID 47301808
3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide
CID 126774113
(Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide
CID 6929763

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide (CID 57063759) is 3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide is N#CC(=Cc1cccc(Cl)c1F)C(N)=O.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is MXBREIHYOXIUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN2O/c11-8-3-1-2-6(9(8)12)4-7(5-13)10(14)15/h1-4H,(H2,14,15).
What are the key properties of 3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide?
3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 224.62 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 57063759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).