[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid

C14H12Cl2F3N2O5P — CID 70222006

IUPAC[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(CC(Cl)P(=O)(O)O)c2)c1=O
InChIInChI=1S/C14H12Cl2F3N2O5P/c1-20-10(14(17,18)19)6-12(22)21(13(20)23)8-2-3-9(15)7(4-8)5-11(16)27(24,25)26/h2-4,6,11H,5H2,1H3,(H2,24,25,26)
InChIKeySKZWKQMHYFMZPU-UHFFFAOYSA-N
MW447.13 g/mol
LogP2.49
Rot. Bonds4

About [1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid

[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid (PubChem CID 70222006) has the molecular formula C14H12Cl2F3N2O5P and a molecular weight of 447.13 g/mol. Its IUPAC name is [1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid
PubChem CID70222006
Molecular FormulaC14H12Cl2F3N2O5P
Molecular Weight447.13 g/mol
Exact Mass445.98
IUPAC Name[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(CC(Cl)P(=O)(O)O)c2)c1=O
InChIInChI=1S/C14H12Cl2F3N2O5P/c1-20-10(14(17,18)19)6-12(22)21(13(20)23)8-2-3-9(15)7(4-8)5-11(16)27(24,25)26/h2-4,6,11H,5H2,1H3,(H2,24,25,26)
InChIKeySKZWKQMHYFMZPU-UHFFFAOYSA-N
XLogP2.49
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.13
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid?
The IUPAC name of [1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid (CID 70222006) is [1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid.
What is the SMILES notation for [1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid?
The canonical SMILES for [1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(CC(Cl)P(=O)(O)O)c2)c1=O.
What is the InChIKey of [1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid?
The InChIKey is SKZWKQMHYFMZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F3N2O5P/c1-20-10(14(17,18)19)6-12(22)21(13(20)23)8-2-3-9(15)7(4-8)5-11(16)27(24,25)26/h2-4,6,11H,5H2,1H3,(H2,24,25,26).
What are the key properties of [1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid?
[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid has a molecular weight of 447.13 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid is sourced from PubChem (CID 70222006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).