methyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]pent-4-ynoate

C11H9F3N2O2 — CID 71222509

IUPACmethyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]pent-4-ynoate
SMILESCOC(=O)CCC#Cc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H9F3N2O2/c1-18-10(17)5-3-2-4-9-15-7-6-8(16-9)11(12,13)14/h6-7H,3,5H2,1H3
InChIKeyZXXUTRPDFLXDQG-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.80
Rot. Bonds2

About methyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]pent-4-ynoate

methyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]pent-4-ynoate (PubChem CID 71222509) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is methyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]pent-4-ynoate.

Molecular Properties

Compound Namemethyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]pent-4-ynoate
PubChem CID71222509
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Namemethyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]pent-4-ynoate
SMILESCOC(=O)CCC#Cc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H9F3N2O2/c1-18-10(17)5-3-2-4-9-15-7-6-8(16-9)11(12,13)14/h6-7H,3,5H2,1H3
InChIKeyZXXUTRPDFLXDQG-UHFFFAOYSA-N
XLogP1.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]pent-4-ynoate?
The IUPAC name of methyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]pent-4-ynoate (CID 71222509) is methyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]pent-4-ynoate.
What is the SMILES notation for methyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]pent-4-ynoate?
The canonical SMILES for methyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]pent-4-ynoate is COC(=O)CCC#Cc1nccc(C(F)(F)F)n1.
What is the InChIKey of methyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]pent-4-ynoate?
The InChIKey is ZXXUTRPDFLXDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-18-10(17)5-3-2-4-9-15-7-6-8(16-9)11(12,13)14/h6-7H,3,5H2,1H3.
What are the key properties of methyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]pent-4-ynoate?
methyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]pent-4-ynoate has a molecular weight of 258.20 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]pent-4-ynoate is sourced from PubChem (CID 71222509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).