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

C16H9BrF6N2O2 — CID 130197388

IUPACmethyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate
SMILESCOC(=O)/C(Br)=C\c1nccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H9BrF6N2O2/c1-27-14(26)11(17)7-13-24-3-2-12(25-13)8-4-9(15(18,19)20)6-10(5-8)16(21,22)23/h2-7H,1H3/b11-7+
InChIKeyDQKVEQYTZDZDHN-YRNVUSSQSA-N
MW455.15 g/mol
LogP5.09
Rot. Bonds3

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

methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate (PubChem CID 130197388) has the molecular formula C16H9BrF6N2O2 and a molecular weight of 455.15 g/mol. Its IUPAC name is methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate
PubChem CID130197388
Molecular FormulaC16H9BrF6N2O2
Molecular Weight455.15 g/mol
Exact Mass453.98
IUPAC Namemethyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate
SMILESCOC(=O)/C(Br)=C\c1nccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H9BrF6N2O2/c1-27-14(26)11(17)7-13-24-3-2-12(25-13)8-4-9(15(18,19)20)6-10(5-8)16(21,22)23/h2-7H,1H3/b11-7+
InChIKeyDQKVEQYTZDZDHN-YRNVUSSQSA-N
XLogP5.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.15
LogP ≤ 55.09
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 methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate (CID 130197388) is methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate is COC(=O)/C(Br)=C\c1nccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate?
The InChIKey is DQKVEQYTZDZDHN-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H9BrF6N2O2/c1-27-14(26)11(17)7-13-24-3-2-12(25-13)8-4-9(15(18,19)20)6-10(5-8)16(21,22)23/h2-7H,1H3/b11-7+.
What are the key properties of methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate?
methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate has a molecular weight of 455.15 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate is sourced from PubChem (CID 130197388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).