N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)ethyl]benzamide

C13H11Cl3FN3O3 — CID 74684281

IUPACN-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)ethyl]benzamide
SMILESO=C(NC(N1CC(F)C(=O)NC1=O)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C13H11Cl3FN3O3/c14-13(15,16)11(18-9(21)7-4-2-1-3-5-7)20-6-8(17)10(22)19-12(20)23/h1-5,8,11H,6H2,(H,18,21)(H,19,22,23)
InChIKeyUHBJSGOTUNJXOQ-UHFFFAOYSA-N
MW382.61 g/mol
LogP2.00
Rot. Bonds3

About N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)ethyl]benzamide

N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)ethyl]benzamide (PubChem CID 74684281) has the molecular formula C13H11Cl3FN3O3 and a molecular weight of 382.61 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)ethyl]benzamide
PubChem CID74684281
Molecular FormulaC13H11Cl3FN3O3
Molecular Weight382.61 g/mol
Exact Mass380.99
IUPAC NameN-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)ethyl]benzamide
SMILESO=C(NC(N1CC(F)C(=O)NC1=O)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C13H11Cl3FN3O3/c14-13(15,16)11(18-9(21)7-4-2-1-3-5-7)20-6-8(17)10(22)19-12(20)23/h1-5,8,11H,6H2,(H,18,21)(H,19,22,23)
InChIKeyUHBJSGOTUNJXOQ-UHFFFAOYSA-N
XLogP2.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.61
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate
CID 75084801
N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide
CID 2776004
N-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide
CID 1097500
N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 2332953
N-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide
CID 95864970
N-(1-chloropropan-2-yl)benzamide
CID 3683093
4-chloro-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide
CID 1048977
4-methyl-N-[(1R)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide
CID 824310
(1S)-1-benzamido-2,2,2-trichloroethanesulfonate
CID 2252685
2-(1-adamantyl)-2-benzamidoacetic acid
CID 2835966
N-(2,2,2-trichloro-1-formamidoethyl)benzamide
CID 134108818
N-(2,2,2-trichloro-1-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 5001889

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)ethyl]benzamide?
The IUPAC name of N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)ethyl]benzamide (CID 74684281) is N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)ethyl]benzamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)ethyl]benzamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)ethyl]benzamide is O=C(NC(N1CC(F)C(=O)NC1=O)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)ethyl]benzamide?
The InChIKey is UHBJSGOTUNJXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3FN3O3/c14-13(15,16)11(18-9(21)7-4-2-1-3-5-7)20-6-8(17)10(22)19-12(20)23/h1-5,8,11H,6H2,(H,18,21)(H,19,22,23).
What are the key properties of N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)ethyl]benzamide?
N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)ethyl]benzamide has a molecular weight of 382.61 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)ethyl]benzamide is sourced from PubChem (CID 74684281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).