(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide

C18H14BrFN2O — CID 18274439

IUPAC(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1ccc(Br)cc1F)c1ccccc1
InChIInChI=1S/C18H14BrFN2O/c1-12(13-5-3-2-4-6-13)22-18(23)15(11-21)9-14-7-8-16(19)10-17(14)20/h2-10,12H,1H3,(H,22,23)/b15-9+
InChIKeyMYUQOBIVLNGMOR-OQLLNIDSSA-N
MW373.23 g/mol
LogP4.37
Rot. Bonds4

About (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide

(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide (PubChem CID 18274439) has the molecular formula C18H14BrFN2O and a molecular weight of 373.23 g/mol. Its IUPAC name is (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
PubChem CID18274439
Molecular FormulaC18H14BrFN2O
Molecular Weight373.23 g/mol
Exact Mass372.03
IUPAC Name(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1ccc(Br)cc1F)c1ccccc1
InChIInChI=1S/C18H14BrFN2O/c1-12(13-5-3-2-4-6-13)22-18(23)15(11-21)9-14-7-8-16(19)10-17(14)20/h2-10,12H,1H3,(H,22,23)/b15-9+
InChIKeyMYUQOBIVLNGMOR-OQLLNIDSSA-N
XLogP4.37
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 54.37
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

(Z)-2-cyano-3-(2,5-difluorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132760367
(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 92967950
(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 40600136
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
3-(3-bromo-4-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 66990234
2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide
CID 66990675
(E)-3-(2-bromo-3-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 24769525
(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248876
(Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7275658
(Z)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126259211
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide
CID 126244131

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide (CID 18274439) is (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide is CC(NC(=O)/C(C#N)=C/c1ccc(Br)cc1F)c1ccccc1.
What is the InChIKey of (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is MYUQOBIVLNGMOR-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H14BrFN2O/c1-12(13-5-3-2-4-6-13)22-18(23)15(11-21)9-14-7-8-16(19)10-17(14)20/h2-10,12H,1H3,(H,22,23)/b15-9+.
What are the key properties of (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 373.23 g/mol, XLogP of 4.37, 4 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-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 18274439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).