3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide

C10H6ClFN2O — CID 79193896

IUPAC3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide
SMILESN#CNC(=O)C=Cc1c(F)cccc1Cl
InChIInChI=1S/C10H6ClFN2O/c11-8-2-1-3-9(12)7(8)4-5-10(15)14-6-13/h1-5H,(H,14,15)
InChIKeyLEZJKIZFPNUCGY-UHFFFAOYSA-N
MW224.62 g/mol
LogP2.09
Rot. Bonds2

About 3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide

3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide (PubChem CID 79193896) has the molecular formula C10H6ClFN2O and a molecular weight of 224.62 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide
PubChem CID79193896
Molecular FormulaC10H6ClFN2O
Molecular Weight224.62 g/mol
Exact Mass224.02
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide
SMILESN#CNC(=O)C=Cc1c(F)cccc1Cl
InChIInChI=1S/C10H6ClFN2O/c11-8-2-1-3-9(12)7(8)4-5-10(15)14-6-13/h1-5H,(H,14,15)
InChIKeyLEZJKIZFPNUCGY-UHFFFAOYSA-N
XLogP2.09
TPSA52.89 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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107
3-(2-chloro-6-fluorophenyl)-N-cyclopropylprop-2-enamide
CID 3685780
(E)-3-(2-chloro-6-fluorophenyl)-N-[6-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6165611
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 6105621
3-(2-chloro-6-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 898451
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
(E)-3-(2-chloro-6-fluorophenyl)-N-cyclohexylprop-2-enamide
CID 896747
3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023614
(E)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418406
(E)-3-(2-chloro-6-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059477

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide (CID 79193896) is 3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide is N#CNC(=O)C=Cc1c(F)cccc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide?
The InChIKey is LEZJKIZFPNUCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN2O/c11-8-2-1-3-9(12)7(8)4-5-10(15)14-6-13/h1-5H,(H,14,15).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide?
3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide has a molecular weight of 224.62 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide is sourced from PubChem (CID 79193896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).