(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide

C16H8Cl3FN2O — CID 40598251

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1c(F)cccc1Cl)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C16H8Cl3FN2O/c17-11-3-2-6-14(20)10(11)7-9(8-21)16(23)22-15-12(18)4-1-5-13(15)19/h1-7H,(H,22,23)/b9-7+
InChIKeyKEXMUPUEZYQHLI-VQHVLOKHSA-N
MW369.61 g/mol
LogP5.33
Rot. Bonds3

About (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide (PubChem CID 40598251) has the molecular formula C16H8Cl3FN2O and a molecular weight of 369.61 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
PubChem CID40598251
Molecular FormulaC16H8Cl3FN2O
Molecular Weight369.61 g/mol
Exact Mass367.97
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1c(F)cccc1Cl)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C16H8Cl3FN2O/c17-11-3-2-6-14(20)10(11)7-9(8-21)16(23)22-15-12(18)4-1-5-13(15)19/h1-7H,(H,22,23)/b9-7+
InChIKeyKEXMUPUEZYQHLI-VQHVLOKHSA-N
XLogP5.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.61
LogP ≤ 55.33
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

(E)-3-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 877047
2-cyano-N-(2,6-dichlorophenyl)-3-(2,3-difluorophenyl)prop-2-enamide
CID 72688956
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 40598329
4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2556832
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide
CID 7967346
methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate
CID 2688348
(E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide
CID 6213807
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2688995
(E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide
CID 18275991
4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid
CID 7912157
(E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 7912146
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 44615006

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide (CID 40598251) is (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide is N#C/C(=C\c1c(F)cccc1Cl)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
The InChIKey is KEXMUPUEZYQHLI-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H8Cl3FN2O/c17-11-3-2-6-14(20)10(11)7-9(8-21)16(23)22-15-12(18)4-1-5-13(15)19/h1-7H,(H,22,23)/b9-7+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide has a molecular weight of 369.61 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 40598251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).