ethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate

C17H11BrF6N2O2 — CID 130197139

IUPACethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate
SMILESCCOC(=O)/C(Br)=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H11BrF6N2O2/c1-2-28-15(27)13(18)8-12-3-4-25-14(26-12)9-5-10(16(19,20)21)7-11(6-9)17(22,23)24/h3-8H,2H2,1H3/b13-8+
InChIKeyRREHQLDHALXBOO-MDWZMJQESA-N
MW469.18 g/mol
LogP5.48
Rot. Bonds4

About ethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate

ethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate (PubChem CID 130197139) has the molecular formula C17H11BrF6N2O2 and a molecular weight of 469.18 g/mol. Its IUPAC name is ethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate
PubChem CID130197139
Molecular FormulaC17H11BrF6N2O2
Molecular Weight469.18 g/mol
Exact Mass467.99
IUPAC Nameethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate
SMILESCCOC(=O)/C(Br)=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H11BrF6N2O2/c1-2-28-15(27)13(18)8-12-3-4-25-14(26-12)9-5-10(16(19,20)21)7-11(6-9)17(22,23)24/h3-8H,2H2,1H3/b13-8+
InChIKeyRREHQLDHALXBOO-MDWZMJQESA-N
XLogP5.48
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.18
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate (CID 130197139) is ethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate is CCOC(=O)/C(Br)=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of ethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate?
The InChIKey is RREHQLDHALXBOO-MDWZMJQESA-N. The full InChI is InChI=1S/C17H11BrF6N2O2/c1-2-28-15(27)13(18)8-12-3-4-25-14(26-12)9-5-10(16(19,20)21)7-11(6-9)17(22,23)24/h3-8H,2H2,1H3/b13-8+.
What are the key properties of ethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate?
ethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate has a molecular weight of 469.18 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate is sourced from PubChem (CID 130197139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).