N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]ethanimidamide

C12H12F3N3 — CID 142827743

IUPACN'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]ethanimidamide
SMILESC/C(=N\C#N)N(C)C(C)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H12F3N3/c1-7(18(3)8(2)17-6-16)9-4-11(14)12(15)5-10(9)13/h4-5,7H,1-3H3/b17-8+
InChIKeyDVCSBXIWXIUAAE-CAOOACKPSA-N
MW255.24 g/mol
LogP3.00
Rot. Bonds2

About N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]ethanimidamide

N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]ethanimidamide (PubChem CID 142827743) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]ethanimidamide.

Molecular Properties

Compound NameN'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]ethanimidamide
PubChem CID142827743
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC NameN'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]ethanimidamide
SMILESC/C(=N\C#N)N(C)C(C)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H12F3N3/c1-7(18(3)8(2)17-6-16)9-4-11(14)12(15)5-10(9)13/h4-5,7H,1-3H3/b17-8+
InChIKeyDVCSBXIWXIUAAE-CAOOACKPSA-N
XLogP3.00
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]ethanimidamide?
The IUPAC name of N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]ethanimidamide (CID 142827743) is N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]ethanimidamide.
What is the SMILES notation for N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]ethanimidamide?
The canonical SMILES for N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]ethanimidamide is C/C(=N\C#N)N(C)C(C)c1cc(F)c(F)cc1F.
What is the InChIKey of N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]ethanimidamide?
The InChIKey is DVCSBXIWXIUAAE-CAOOACKPSA-N. The full InChI is InChI=1S/C12H12F3N3/c1-7(18(3)8(2)17-6-16)9-4-11(14)12(15)5-10(9)13/h4-5,7H,1-3H3/b17-8+.
What are the key properties of N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]ethanimidamide?
N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]ethanimidamide has a molecular weight of 255.24 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]ethanimidamide is sourced from PubChem (CID 142827743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).