N-[2,6-dichloro-4-(trifluoromethyl)anilino]-N'-ethyl-2,2-dimethylpropanimidamide

C14H18Cl2F3N3 — CID 11405590

IUPACN-[2,6-dichloro-4-(trifluoromethyl)anilino]-N'-ethyl-2,2-dimethylpropanimidamide
SMILESCC/N=C(/NNc1c(Cl)cc(C(F)(F)F)cc1Cl)C(C)(C)C
InChIInChI=1S/C14H18Cl2F3N3/c1-5-20-12(13(2,3)4)22-21-11-9(15)6-8(7-10(11)16)14(17,18)19/h6-7,21H,5H2,1-4H3,(H,20,22)
InChIKeyCMYVGTJJWKDGRX-UHFFFAOYSA-N
MW356.22 g/mol
LogP5.39
Rot. Bonds3

About N-[2,6-dichloro-4-(trifluoromethyl)anilino]-N'-ethyl-2,2-dimethylpropanimidamide

N-[2,6-dichloro-4-(trifluoromethyl)anilino]-N'-ethyl-2,2-dimethylpropanimidamide (PubChem CID 11405590) has the molecular formula C14H18Cl2F3N3 and a molecular weight of 356.22 g/mol. Its IUPAC name is N-[2,6-dichloro-4-(trifluoromethyl)anilino]-N'-ethyl-2,2-dimethylpropanimidamide.

Molecular Properties

Compound NameN-[2,6-dichloro-4-(trifluoromethyl)anilino]-N'-ethyl-2,2-dimethylpropanimidamide
PubChem CID11405590
Molecular FormulaC14H18Cl2F3N3
Molecular Weight356.22 g/mol
Exact Mass355.08
IUPAC NameN-[2,6-dichloro-4-(trifluoromethyl)anilino]-N'-ethyl-2,2-dimethylpropanimidamide
SMILESCC/N=C(/NNc1c(Cl)cc(C(F)(F)F)cc1Cl)C(C)(C)C
InChIInChI=1S/C14H18Cl2F3N3/c1-5-20-12(13(2,3)4)22-21-11-9(15)6-8(7-10(11)16)14(17,18)19/h6-7,21H,5H2,1-4H3,(H,20,22)
InChIKeyCMYVGTJJWKDGRX-UHFFFAOYSA-N
XLogP5.39
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.22
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-dichloro-4-(trifluoromethyl)anilino]-N'-ethyl-2,2-dimethylpropanimidamide?
The IUPAC name of N-[2,6-dichloro-4-(trifluoromethyl)anilino]-N'-ethyl-2,2-dimethylpropanimidamide (CID 11405590) is N-[2,6-dichloro-4-(trifluoromethyl)anilino]-N'-ethyl-2,2-dimethylpropanimidamide.
What is the SMILES notation for N-[2,6-dichloro-4-(trifluoromethyl)anilino]-N'-ethyl-2,2-dimethylpropanimidamide?
The canonical SMILES for N-[2,6-dichloro-4-(trifluoromethyl)anilino]-N'-ethyl-2,2-dimethylpropanimidamide is CC/N=C(/NNc1c(Cl)cc(C(F)(F)F)cc1Cl)C(C)(C)C.
What is the InChIKey of N-[2,6-dichloro-4-(trifluoromethyl)anilino]-N'-ethyl-2,2-dimethylpropanimidamide?
The InChIKey is CMYVGTJJWKDGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2F3N3/c1-5-20-12(13(2,3)4)22-21-11-9(15)6-8(7-10(11)16)14(17,18)19/h6-7,21H,5H2,1-4H3,(H,20,22).
What are the key properties of N-[2,6-dichloro-4-(trifluoromethyl)anilino]-N'-ethyl-2,2-dimethylpropanimidamide?
N-[2,6-dichloro-4-(trifluoromethyl)anilino]-N'-ethyl-2,2-dimethylpropanimidamide has a molecular weight of 356.22 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dichloro-4-(trifluoromethyl)anilino]-N'-ethyl-2,2-dimethylpropanimidamide is sourced from PubChem (CID 11405590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).