2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide

C13H17F3N4O2 — CID 111032162

IUPAC2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide
SMILESCCCNC(=O)C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N4O2/c1-2-7-18-11(21)8-19-12(17)20-9-3-5-10(6-4-9)22-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,21)(H3,17,19,20)
InChIKeyKNVBZXZJYOIRRE-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.84
Rot. Bonds6

About 2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide

2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide (PubChem CID 111032162) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide
PubChem CID111032162
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide
SMILESCCCNC(=O)C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N4O2/c1-2-7-18-11(21)8-19-12(17)20-9-3-5-10(6-4-9)22-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,21)(H3,17,19,20)
InChIKeyKNVBZXZJYOIRRE-UHFFFAOYSA-N
XLogP1.84
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111090959
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-phenylacetamide
CID 111073649
N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111597740
2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111062587
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070805
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-[[amino(propylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111089279
2-(2-oxo-2-piperidin-1-ylethyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111058320
3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide
CID 111043500
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111048294
3-[[amino-(4-ethylanilino)methylidene]amino]-N-propylpropanamide
CID 111077891
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide?
The IUPAC name of 2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide (CID 111032162) is 2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide?
The canonical SMILES for 2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide is CCCNC(=O)C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide?
The InChIKey is KNVBZXZJYOIRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-2-7-18-11(21)8-19-12(17)20-9-3-5-10(6-4-9)22-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,21)(H3,17,19,20).
What are the key properties of 2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide?
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide has a molecular weight of 318.30 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide is sourced from PubChem (CID 111032162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).