(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide

C16H8BrCl2FN2O — CID 18280514

IUPAC(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(Br)cc1F)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H8BrCl2FN2O/c17-11-2-1-9(14(20)6-11)5-10(8-21)16(23)22-15-4-3-12(18)7-13(15)19/h1-7H,(H,22,23)/b10-5+
InChIKeyOJWJLPBDXRENQD-BJMVGYQFSA-N
MW414.06 g/mol
LogP5.44
Rot. Bonds3

About (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide

(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 18280514) has the molecular formula C16H8BrCl2FN2O and a molecular weight of 414.06 g/mol. Its IUPAC name is (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID18280514
Molecular FormulaC16H8BrCl2FN2O
Molecular Weight414.06 g/mol
Exact Mass411.92
IUPAC Name(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(Br)cc1F)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H8BrCl2FN2O/c17-11-2-1-9(14(20)6-11)5-10(8-21)16(23)22-15-4-3-12(18)7-13(15)19/h1-7H,(H,22,23)/b10-5+
InChIKeyOJWJLPBDXRENQD-BJMVGYQFSA-N
XLogP5.44
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.06
LogP ≤ 55.44
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-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 18229567
2-cyano-N-(2,4-dichlorophenyl)-3-(2-iodophenyl)prop-2-enamide
CID 5034082
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 7969380
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 3134860
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
CID 20834811
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 18289861
(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7948177
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 7967077
(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 7967210
(E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide
CID 75407852
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50863635
3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 4667613

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide (CID 18280514) is (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide is N#C/C(=C\c1ccc(Br)cc1F)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is OJWJLPBDXRENQD-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H8BrCl2FN2O/c17-11-2-1-9(14(20)6-11)5-10(8-21)16(23)22-15-4-3-12(18)7-13(15)19/h1-7H,(H,22,23)/b10-5+.
What are the key properties of (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide?
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 414.06 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 18280514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).