prop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate

C16H12ClF3N2O4 — CID 74015619

IUPACprop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate
SMILESC#CCOC(=O)c1cc(N2C(=O)CC(C)N(C(F)F)C2=O)c(F)cc1Cl
InChIInChI=1S/C16H12ClF3N2O4/c1-3-4-26-14(24)9-6-12(11(18)7-10(9)17)22-13(23)5-8(2)21(15(19)20)16(22)25/h1,6-8,15H,4-5H2,2H3
InChIKeyCJAKIRMBUDGWFL-UHFFFAOYSA-N
MW388.73 g/mol
LogP3.04
Rot. Bonds4

About prop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate

prop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate (PubChem CID 74015619) has the molecular formula C16H12ClF3N2O4 and a molecular weight of 388.73 g/mol. Its IUPAC name is prop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate
PubChem CID74015619
Molecular FormulaC16H12ClF3N2O4
Molecular Weight388.73 g/mol
Exact Mass388.04
IUPAC Nameprop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate
SMILESC#CCOC(=O)c1cc(N2C(=O)CC(C)N(C(F)F)C2=O)c(F)cc1Cl
InChIInChI=1S/C16H12ClF3N2O4/c1-3-4-26-14(24)9-6-12(11(18)7-10(9)17)22-13(23)5-8(2)21(15(19)20)16(22)25/h1,6-8,15H,4-5H2,2H3
InChIKeyCJAKIRMBUDGWFL-UHFFFAOYSA-N
XLogP3.04
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate?
The IUPAC name of prop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate (CID 74015619) is prop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate.
What is the SMILES notation for prop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate?
The canonical SMILES for prop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate is C#CCOC(=O)c1cc(N2C(=O)CC(C)N(C(F)F)C2=O)c(F)cc1Cl.
What is the InChIKey of prop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate?
The InChIKey is CJAKIRMBUDGWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O4/c1-3-4-26-14(24)9-6-12(11(18)7-10(9)17)22-13(23)5-8(2)21(15(19)20)16(22)25/h1,6-8,15H,4-5H2,2H3.
What are the key properties of prop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate?
prop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate has a molecular weight of 388.73 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate is sourced from PubChem (CID 74015619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).