(E)-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl chloride

C8H4ClF3N2O — CID 118366719

IUPAC(E)-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C8H4ClF3N2O/c9-6(15)2-1-5-3-13-7(14-4-5)8(10,11)12/h1-4H/b2-1+
InChIKeyOZXMROXSTMXRLD-OWOJBTEDSA-N
MW236.58 g/mol
LogP2.27
Rot. Bonds2

About (E)-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl chloride

(E)-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl chloride (PubChem CID 118366719) has the molecular formula C8H4ClF3N2O and a molecular weight of 236.58 g/mol. Its IUPAC name is (E)-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl chloride
PubChem CID118366719
Molecular FormulaC8H4ClF3N2O
Molecular Weight236.58 g/mol
Exact Mass236.00
IUPAC Name(E)-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C8H4ClF3N2O/c9-6(15)2-1-5-3-13-7(14-4-5)8(10,11)12/h1-4H/b2-1+
InChIKeyOZXMROXSTMXRLD-OWOJBTEDSA-N
XLogP2.27
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.58
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl chloride?
The IUPAC name of (E)-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl chloride (CID 118366719) is (E)-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl chloride?
The canonical SMILES for (E)-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl chloride is O=C(Cl)/C=C/c1cnc(C(F)(F)F)nc1.
What is the InChIKey of (E)-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl chloride?
The InChIKey is OZXMROXSTMXRLD-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H4ClF3N2O/c9-6(15)2-1-5-3-13-7(14-4-5)8(10,11)12/h1-4H/b2-1+.
What are the key properties of (E)-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl chloride?
(E)-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl chloride has a molecular weight of 236.58 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl chloride is sourced from PubChem (CID 118366719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).