2,2-dimethyl-N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]propanamide

C11H13Cl3FN3O3 — CID 3090186

IUPAC2,2-dimethyl-N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]propanamide
SMILESCC(C)(C)C(=O)NC(n1cc(F)c(=O)[nH]c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H13Cl3FN3O3/c1-10(2,3)8(20)17-7(11(12,13)14)18-4-5(15)6(19)16-9(18)21/h4,7H,1-3H3,(H,17,20)(H,16,19,21)
InChIKeyVTWNRLFJGIQNJT-UHFFFAOYSA-N
MW360.60 g/mol
LogP1.71
Rot. Bonds2

About 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]propanamide

2,2-dimethyl-N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]propanamide (PubChem CID 3090186) has the molecular formula C11H13Cl3FN3O3 and a molecular weight of 360.60 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]propanamide
PubChem CID3090186
Molecular FormulaC11H13Cl3FN3O3
Molecular Weight360.60 g/mol
Exact Mass359.00
IUPAC Name2,2-dimethyl-N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]propanamide
SMILESCC(C)(C)C(=O)NC(n1cc(F)c(=O)[nH]c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H13Cl3FN3O3/c1-10(2,3)8(20)17-7(11(12,13)14)18-4-5(15)6(19)16-9(18)21/h4,7H,1-3H3,(H,17,20)(H,16,19,21)
InChIKeyVTWNRLFJGIQNJT-UHFFFAOYSA-N
XLogP1.71
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.60
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]propanamide (CID 3090186) is 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]propanamide is CC(C)(C)C(=O)NC(n1cc(F)c(=O)[nH]c1=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]propanamide?
The InChIKey is VTWNRLFJGIQNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl3FN3O3/c1-10(2,3)8(20)17-7(11(12,13)14)18-4-5(15)6(19)16-9(18)21/h4,7H,1-3H3,(H,17,20)(H,16,19,21).
What are the key properties of 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]propanamide?
2,2-dimethyl-N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]propanamide has a molecular weight of 360.60 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 3090186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).