(E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide

C15H8BrF6N3O — CID 130177000

IUPAC(E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide
SMILESNC(=O)/C(Br)=C\c1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H8BrF6N3O/c16-11(13(23)26)4-10-5-24-6-12(25-10)7-1-8(14(17,18)19)3-9(2-7)15(20,21)22/h1-6H,(H2,23,26)/b11-4+
InChIKeyFSPMCFRMKFCZEW-NYYWCZLTSA-N
MW440.14 g/mol
LogP4.40
Rot. Bonds3

About (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide

(E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide (PubChem CID 130177000) has the molecular formula C15H8BrF6N3O and a molecular weight of 440.14 g/mol. Its IUPAC name is (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide
PubChem CID130177000
Molecular FormulaC15H8BrF6N3O
Molecular Weight440.14 g/mol
Exact Mass438.98
IUPAC Name(E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide
SMILESNC(=O)/C(Br)=C\c1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H8BrF6N3O/c16-11(13(23)26)4-10-5-24-6-12(25-10)7-1-8(14(17,18)19)3-9(2-7)15(20,21)22/h1-6H,(H2,23,26)/b11-4+
InChIKeyFSPMCFRMKFCZEW-NYYWCZLTSA-N
XLogP4.40
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.14
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide?
The IUPAC name of (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide (CID 130177000) is (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide.
What is the SMILES notation for (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide?
The canonical SMILES for (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide is NC(=O)/C(Br)=C\c1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide?
The InChIKey is FSPMCFRMKFCZEW-NYYWCZLTSA-N. The full InChI is InChI=1S/C15H8BrF6N3O/c16-11(13(23)26)4-10-5-24-6-12(25-10)7-1-8(14(17,18)19)3-9(2-7)15(20,21)22/h1-6H,(H2,23,26)/b11-4+.
What are the key properties of (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide?
(E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide has a molecular weight of 440.14 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enamide is sourced from PubChem (CID 130177000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).