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

C12H15Cl3FN3O4 — CID 5094150

IUPAC2,2-dimethyl-N-[2,2,2-trichloro-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]ethyl]propanamide
SMILESCC(C)(C)C(=O)NC(OCn1cc(F)c(=O)[nH]c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl3FN3O4/c1-11(2,3)8(21)18-9(12(13,14)15)23-5-19-4-6(16)7(20)17-10(19)22/h4,9H,5H2,1-3H3,(H,18,21)(H,17,20,22)
InChIKeyAUISEGVMGPOKTG-UHFFFAOYSA-N
MW390.63 g/mol
LogP1.51
Rot. Bonds4

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

2,2-dimethyl-N-[2,2,2-trichloro-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]ethyl]propanamide (PubChem CID 5094150) has the molecular formula C12H15Cl3FN3O4 and a molecular weight of 390.63 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2,2,2-trichloro-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2,2,2-trichloro-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]ethyl]propanamide
PubChem CID5094150
Molecular FormulaC12H15Cl3FN3O4
Molecular Weight390.63 g/mol
Exact Mass389.01
IUPAC Name2,2-dimethyl-N-[2,2,2-trichloro-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]ethyl]propanamide
SMILESCC(C)(C)C(=O)NC(OCn1cc(F)c(=O)[nH]c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl3FN3O4/c1-11(2,3)8(21)18-9(12(13,14)15)23-5-19-4-6(16)7(20)17-10(19)22/h4,9H,5H2,1-3H3,(H,18,21)(H,17,20,22)
InChIKeyAUISEGVMGPOKTG-UHFFFAOYSA-N
XLogP1.51
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.63
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)methoxy]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]ethyl]propanamide (CID 5094150) is 2,2-dimethyl-N-[2,2,2-trichloro-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2,2,2-trichloro-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2,2,2-trichloro-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]ethyl]propanamide is CC(C)(C)C(=O)NC(OCn1cc(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)methoxy]ethyl]propanamide?
The InChIKey is AUISEGVMGPOKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3FN3O4/c1-11(2,3)8(21)18-9(12(13,14)15)23-5-19-4-6(16)7(20)17-10(19)22/h4,9H,5H2,1-3H3,(H,18,21)(H,17,20,22).
What are the key properties of 2,2-dimethyl-N-[2,2,2-trichloro-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]ethyl]propanamide?
2,2-dimethyl-N-[2,2,2-trichloro-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]ethyl]propanamide has a molecular weight of 390.63 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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)methoxy]ethyl]propanamide is sourced from PubChem (CID 5094150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).