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

C15H7BrF6N2O2 — CID 130177006

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoic acid
SMILESO=C(O)/C(Br)=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H7BrF6N2O2/c16-11(13(25)26)6-10-1-2-23-12(24-10)7-3-8(14(17,18)19)5-9(4-7)15(20,21)22/h1-6H,(H,25,26)/b11-6+
InChIKeyNFCAIQUZSKJGHJ-IZZDOVSWSA-N
MW441.13 g/mol
LogP5.00
Rot. Bonds3

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

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoic acid (PubChem CID 130177006) has the molecular formula C15H7BrF6N2O2 and a molecular weight of 441.13 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoic acid
PubChem CID130177006
Molecular FormulaC15H7BrF6N2O2
Molecular Weight441.13 g/mol
Exact Mass439.96
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoic acid
SMILESO=C(O)/C(Br)=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H7BrF6N2O2/c16-11(13(25)26)6-10-1-2-23-12(24-10)7-3-8(14(17,18)19)5-9(4-7)15(20,21)22/h1-6H,(H,25,26)/b11-6+
InChIKeyNFCAIQUZSKJGHJ-IZZDOVSWSA-N
XLogP5.00
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.13
LogP ≤ 55.00
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-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoic acid?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoic acid (CID 130177006) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoic acid is O=C(O)/C(Br)=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoic acid?
The InChIKey is NFCAIQUZSKJGHJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H7BrF6N2O2/c16-11(13(25)26)6-10-1-2-23-12(24-10)7-3-8(14(17,18)19)5-9(4-7)15(20,21)22/h1-6H,(H,25,26)/b11-6+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoic acid?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoic acid has a molecular weight of 441.13 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoic acid is sourced from PubChem (CID 130177006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).