aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane

C22H21ClF8N4O3 — CID 171837479

IUPACaminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane
SMILESCC.CC(F)(F)F.[H]/N=C(\OCN)c1c(C#N)ccc(C(F)(F)F)c1OC(=O)N(C)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C18H12ClF5N4O3.C2H3F3.C2H6/c1-28(11-5-4-10(20)13(19)14(11)21)17(29)31-15-9(18(22,23)24)3-2-8(6-25)12(15)16(27)30-7-26;1-2(3,4)5;1-2/h2-5,27H,7,26H2,1H3;1H3;1-2H3/b27-16-;;
InChIKeyQJRPZIYCGLJZHP-AAYZDZIVSA-N
MW576.87 g/mol
LogP7.00
Rot. Bonds4

About aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane

aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane (PubChem CID 171837479) has the molecular formula C22H21ClF8N4O3 and a molecular weight of 576.87 g/mol. Its IUPAC name is aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane.

Molecular Properties

Compound Nameaminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane
PubChem CID171837479
Molecular FormulaC22H21ClF8N4O3
Molecular Weight576.87 g/mol
Exact Mass576.12
IUPAC Nameaminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane
SMILESCC.CC(F)(F)F.[H]/N=C(\OCN)c1c(C#N)ccc(C(F)(F)F)c1OC(=O)N(C)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C18H12ClF5N4O3.C2H3F3.C2H6/c1-28(11-5-4-10(20)13(19)14(11)21)17(29)31-15-9(18(22,23)24)3-2-8(6-25)12(15)16(27)30-7-26;1-2(3,4)5;1-2/h2-5,27H,7,26H2,1H3;1H3;1-2H3/b27-16-;;
InChIKeyQJRPZIYCGLJZHP-AAYZDZIVSA-N
XLogP7.00
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane?
The IUPAC name of aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane (CID 171837479) is aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane.
What is the SMILES notation for aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane?
The canonical SMILES for aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane is CC.CC(F)(F)F.[H]/N=C(\OCN)c1c(C#N)ccc(C(F)(F)F)c1OC(=O)N(C)c1ccc(F)c(Cl)c1F.
What is the InChIKey of aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane?
The InChIKey is QJRPZIYCGLJZHP-AAYZDZIVSA-N. The full InChI is InChI=1S/C18H12ClF5N4O3.C2H3F3.C2H6/c1-28(11-5-4-10(20)13(19)14(11)21)17(29)31-15-9(18(22,23)24)3-2-8(6-25)12(15)16(27)30-7-26;1-2(3,4)5;1-2/h2-5,27H,7,26H2,1H3;1H3;1-2H3/b27-16-;;.
What are the key properties of aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane?
aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane has a molecular weight of 576.87 g/mol, XLogP of 7.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane is sourced from PubChem (CID 171837479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).