tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate

C20H25Cl3F2N2O3 — CID 58696288

IUPACtert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate
SMILESC=CCC(CN(C)C(=O)C(F)(F)Cl)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H25Cl3F2N2O3/c1-7-10-19(12-26(5)16(28)20(23,24)25,13-8-9-14(21)15(22)11-13)27(6)17(29)30-18(2,3)4/h7-9,11H,1,10,12H2,2-6H3
InChIKeyAMFKWEAJHLWRLJ-UHFFFAOYSA-N
MW485.79 g/mol
LogP5.92
Rot. Bonds7

About tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate

tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate (PubChem CID 58696288) has the molecular formula C20H25Cl3F2N2O3 and a molecular weight of 485.79 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate
PubChem CID58696288
Molecular FormulaC20H25Cl3F2N2O3
Molecular Weight485.79 g/mol
Exact Mass484.09
IUPAC Nametert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate
SMILESC=CCC(CN(C)C(=O)C(F)(F)Cl)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H25Cl3F2N2O3/c1-7-10-19(12-26(5)16(28)20(23,24)25,13-8-9-14(21)15(22)11-13)27(6)17(29)30-18(2,3)4/h7-9,11H,1,10,12H2,2-6H3
InChIKeyAMFKWEAJHLWRLJ-UHFFFAOYSA-N
XLogP5.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.79
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate (CID 58696288) is tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate is C=CCC(CN(C)C(=O)C(F)(F)Cl)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate?
The InChIKey is AMFKWEAJHLWRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl3F2N2O3/c1-7-10-19(12-26(5)16(28)20(23,24)25,13-8-9-14(21)15(22)11-13)27(6)17(29)30-18(2,3)4/h7-9,11H,1,10,12H2,2-6H3.
What are the key properties of tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate has a molecular weight of 485.79 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).