fluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C16H14F6N4O3 — CID 143326662

IUPACfluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NNC(=O)c2ccc(C)cc2)nc1C(F)(F)F.FC(F)F
InChIInChI=1S/C15H13F3N4O3.CHF3/c1-8-3-5-9(6-4-8)12(23)21-22-14-19-7-10(13(24)25-2)11(20-14)15(16,17)18;2-1(3)4/h3-7H,1-2H3,(H,21,23)(H,19,20,22);1H
InChIKeyGHGVXTQYRYQVLY-UHFFFAOYSA-N
MW424.30 g/mol
LogP3.53
Rot. Bonds4

About fluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

fluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 143326662) has the molecular formula C16H14F6N4O3 and a molecular weight of 424.30 g/mol. Its IUPAC name is fluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namefluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID143326662
Molecular FormulaC16H14F6N4O3
Molecular Weight424.30 g/mol
Exact Mass424.10
IUPAC Namefluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NNC(=O)c2ccc(C)cc2)nc1C(F)(F)F.FC(F)F
InChIInChI=1S/C15H13F3N4O3.CHF3/c1-8-3-5-9(6-4-8)12(23)21-22-14-19-7-10(13(24)25-2)11(20-14)15(16,17)18;2-1(3)4/h3-7H,1-2H3,(H,21,23)(H,19,20,22);1H
InChIKeyGHGVXTQYRYQVLY-UHFFFAOYSA-N
XLogP3.53
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.53
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 fluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of fluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 143326662) is fluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for fluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for fluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(NNC(=O)c2ccc(C)cc2)nc1C(F)(F)F.FC(F)F.
What is the InChIKey of fluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is GHGVXTQYRYQVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3.CHF3/c1-8-3-5-9(6-4-8)12(23)21-22-14-19-7-10(13(24)25-2)11(20-14)15(16,17)18;2-1(3)4/h3-7H,1-2H3,(H,21,23)(H,19,20,22);1H.
What are the key properties of fluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
fluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 424.30 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for fluoroform;methyl 2-[2-(4-methylbenzoyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 143326662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).