(4-chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C15H9ClF6N4O3 — CID 2808270

IUPAC(4-chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1cnc(NNC(=O)C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C15H9ClF6N4O3/c16-8-3-1-7(2-4-8)6-29-11(27)9-5-23-13(24-10(9)14(17,18)19)26-25-12(28)15(20,21)22/h1-5H,6H2,(H,25,28)(H,23,24,26)
InChIKeyKTAHEXIPJYNUCI-UHFFFAOYSA-N
MW442.70 g/mol
LogP3.51
Rot. Bonds5

About (4-chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

(4-chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808270) has the molecular formula C15H9ClF6N4O3 and a molecular weight of 442.70 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808270
Molecular FormulaC15H9ClF6N4O3
Molecular Weight442.70 g/mol
Exact Mass442.03
IUPAC Name(4-chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1cnc(NNC(=O)C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C15H9ClF6N4O3/c16-8-3-1-7(2-4-8)6-29-11(27)9-5-23-13(24-10(9)14(17,18)19)26-25-12(28)15(20,21)22/h1-5H,6H2,(H,25,28)(H,23,24,26)
InChIKeyKTAHEXIPJYNUCI-UHFFFAOYSA-N
XLogP3.51
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.70
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808270) is (4-chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is O=C(OCc1ccc(Cl)cc1)c1cnc(NNC(=O)C(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of (4-chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is KTAHEXIPJYNUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF6N4O3/c16-8-3-1-7(2-4-8)6-29-11(27)9-5-23-13(24-10(9)14(17,18)19)26-25-12(28)15(20,21)22/h1-5H,6H2,(H,25,28)(H,23,24,26).
What are the key properties of (4-chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
(4-chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 442.70 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).