tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid

C20H25Cl3F2N2O3 — CID 69495926

IUPACtert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid
SMILESC=CCC(CN(C)C(=O)C(F)(F)Cl)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H25Cl3F2N2O3/c1-6-9-19(11-26(5)16(28)20(23,24)25,12-27(17(29)30)18(2,3)4)13-7-8-14(21)15(22)10-13/h6-8,10H,1,9,11-12H2,2-5H3,(H,29,30)
InChIKeyFQLJJCIDJQZDLS-UHFFFAOYSA-N
MW485.79 g/mol
LogP5.88
Rot. Bonds8

About tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid

tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid (PubChem CID 69495926) has the molecular formula C20H25Cl3F2N2O3 and a molecular weight of 485.79 g/mol. Its IUPAC name is tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid
PubChem CID69495926
Molecular FormulaC20H25Cl3F2N2O3
Molecular Weight485.79 g/mol
Exact Mass484.09
IUPAC Nametert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid
SMILESC=CCC(CN(C)C(=O)C(F)(F)Cl)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H25Cl3F2N2O3/c1-6-9-19(11-26(5)16(28)20(23,24)25,12-27(17(29)30)18(2,3)4)13-7-8-14(21)15(22)10-13/h6-8,10H,1,9,11-12H2,2-5H3,(H,29,30)
InChIKeyFQLJJCIDJQZDLS-UHFFFAOYSA-N
XLogP5.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.79
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid (CID 69495926) is tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid is C=CCC(CN(C)C(=O)C(F)(F)Cl)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid?
The InChIKey is FQLJJCIDJQZDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl3F2N2O3/c1-6-9-19(11-26(5)16(28)20(23,24)25,12-27(17(29)30)18(2,3)4)13-7-8-14(21)15(22)10-13/h6-8,10H,1,9,11-12H2,2-5H3,(H,29,30).
What are the key properties of tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid?
tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid has a molecular weight of 485.79 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid is sourced from PubChem (CID 69495926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).