2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid

C10H6F6N2O4 — CID 174306920

IUPAC2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid
SMILESFC(F)(F)c1ccnc(C(F)(F)F)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C6H2F6N2.C4H4O4/c7-5(8,9)3-1-2-13-4(14-3)6(10,11)12;5-3(6)1-2-4(7)8/h1-2H;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVOUXWTOBVKIIPK-BTJKTKAUSA-N
MW332.16 g/mol
LogP2.23
Rot. Bonds2

About 2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid

2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid (PubChem CID 174306920) has the molecular formula C10H6F6N2O4 and a molecular weight of 332.16 g/mol. Its IUPAC name is 2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid
PubChem CID174306920
Molecular FormulaC10H6F6N2O4
Molecular Weight332.16 g/mol
Exact Mass332.02
IUPAC Name2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid
SMILESFC(F)(F)c1ccnc(C(F)(F)F)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C6H2F6N2.C4H4O4/c7-5(8,9)3-1-2-13-4(14-3)6(10,11)12;5-3(6)1-2-4(7)8/h1-2H;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVOUXWTOBVKIIPK-BTJKTKAUSA-N
XLogP2.23
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]acetamide
CID 66919737
N,N-dimethyl-2-(trifluoromethyl)pyrimidine-4-carboxamide
CID 143232156
(E)-3-[2,6-bis(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 119017665
(E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid
CID 133095214
lithium 4-(trifluoromethyl)pyrimidine-2-carboxylate
CID 146155155
2,4-bis(1,1,2,2,2-pentafluoroethyl)pyrimidine
CID 91802215
3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
CID 91149200
2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone
CID 90100058
3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 2783389
4-bromo-2-(trifluoromethyl)pyrimidine
CID 53302344
4-(trifluoromethyl)pyrimidin-2-olate
CID 42553718
(E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 70828247

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid?
The IUPAC name of 2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid (CID 174306920) is 2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid?
The canonical SMILES for 2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid is FC(F)(F)c1ccnc(C(F)(F)F)n1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid?
The InChIKey is VOUXWTOBVKIIPK-BTJKTKAUSA-N. The full InChI is InChI=1S/C6H2F6N2.C4H4O4/c7-5(8,9)3-1-2-13-4(14-3)6(10,11)12;5-3(6)1-2-4(7)8/h1-2H;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid?
2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid has a molecular weight of 332.16 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 174306920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).