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

C13H14F3N3 — CID 58601454

IUPACN'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]propanimidamide
SMILESCC/C(=N\C#N)N(C)C(C)c1cc(F)c(F)cc1F
InChIInChI=1S/C13H14F3N3/c1-4-13(18-7-17)19(3)8(2)9-5-11(15)12(16)6-10(9)14/h5-6,8H,4H2,1-3H3/b18-13+
InChIKeyBNZUTLSMWFQKFE-QGOAFFKASA-N
MW269.27 g/mol
LogP3.39
Rot. Bonds3

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

N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]propanimidamide (PubChem CID 58601454) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]propanimidamide.

Molecular Properties

Compound NameN'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]propanimidamide
PubChem CID58601454
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC NameN'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]propanimidamide
SMILESCC/C(=N\C#N)N(C)C(C)c1cc(F)c(F)cc1F
InChIInChI=1S/C13H14F3N3/c1-4-13(18-7-17)19(3)8(2)9-5-11(15)12(16)6-10(9)14/h5-6,8H,4H2,1-3H3/b18-13+
InChIKeyBNZUTLSMWFQKFE-QGOAFFKASA-N
XLogP3.39
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.39
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]propanimidamide?
The IUPAC name of N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]propanimidamide (CID 58601454) is N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]propanimidamide.
What is the SMILES notation for N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]propanimidamide?
The canonical SMILES for N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]propanimidamide is CC/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]propanimidamide?
The InChIKey is BNZUTLSMWFQKFE-QGOAFFKASA-N. The full InChI is InChI=1S/C13H14F3N3/c1-4-13(18-7-17)19(3)8(2)9-5-11(15)12(16)6-10(9)14/h5-6,8H,4H2,1-3H3/b18-13+.
What are the key properties of N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]propanimidamide?
N'-cyano-N-methyl-N-[1-(2,4,5-trifluorophenyl)ethyl]propanimidamide has a molecular weight of 269.27 g/mol, XLogP of 3.39, 3 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]propanimidamide is sourced from PubChem (CID 58601454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).