[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid

C15H15Cl3F2N2O4 — CID 23117531

IUPAC[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid
SMILESCN(CC(CC=O)(CNC(=O)O)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)Cl
InChIInChI=1S/C15H15Cl3F2N2O4/c1-22(12(24)15(18,19)20)8-14(4-5-23,7-21-13(25)26)9-2-3-10(16)11(17)6-9/h2-3,5-6,21H,4,7-8H2,1H3,(H,25,26)
InChIKeyOKXSOCPOQGOJIN-UHFFFAOYSA-N
MW431.65 g/mol
LogP3.38
Rot. Bonds8

About [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid

[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid (PubChem CID 23117531) has the molecular formula C15H15Cl3F2N2O4 and a molecular weight of 431.65 g/mol. Its IUPAC name is [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid.

Molecular Properties

Compound Name[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid
PubChem CID23117531
Molecular FormulaC15H15Cl3F2N2O4
Molecular Weight431.65 g/mol
Exact Mass430.01
IUPAC Name[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid
SMILESCN(CC(CC=O)(CNC(=O)O)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)Cl
InChIInChI=1S/C15H15Cl3F2N2O4/c1-22(12(24)15(18,19)20)8-14(4-5-23,7-21-13(25)26)9-2-3-10(16)11(17)6-9/h2-3,5-6,21H,4,7-8H2,1H3,(H,25,26)
InChIKeyOKXSOCPOQGOJIN-UHFFFAOYSA-N
XLogP3.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.65
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid?
The IUPAC name of [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid (CID 23117531) is [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid.
What is the SMILES notation for [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid?
The canonical SMILES for [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid is CN(CC(CC=O)(CNC(=O)O)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)Cl.
What is the InChIKey of [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid?
The InChIKey is OKXSOCPOQGOJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3F2N2O4/c1-22(12(24)15(18,19)20)8-14(4-5-23,7-21-13(25)26)9-2-3-10(16)11(17)6-9/h2-3,5-6,21H,4,7-8H2,1H3,(H,25,26).
What are the key properties of [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid?
[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid has a molecular weight of 431.65 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid is sourced from PubChem (CID 23117531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).