3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide

C14H19F3N4O2 — CID 111043500

IUPAC3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H19F3N4O2/c1-9(2)20-12(22)7-8-19-13(18)21-10-3-5-11(6-4-10)23-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,20,22)(H3,18,19,21)
InChIKeyJIAZAUOTTVTTJK-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.23
Rot. Bonds6

About 3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide

3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide (PubChem CID 111043500) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide
PubChem CID111043500
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H19F3N4O2/c1-9(2)20-12(22)7-8-19-13(18)21-10-3-5-11(6-4-10)23-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,20,22)(H3,18,19,21)
InChIKeyJIAZAUOTTVTTJK-UHFFFAOYSA-N
XLogP2.23
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.23
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

3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110913325
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067182
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide
CID 111032162
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111025535
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-phenylacetamide
CID 111073649
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111062587

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide (CID 111043500) is 3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide?
The InChIKey is JIAZAUOTTVTTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-9(2)20-12(22)7-8-19-13(18)21-10-3-5-11(6-4-10)23-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,20,22)(H3,18,19,21).
What are the key properties of 3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide?
3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide has a molecular weight of 332.33 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 111043500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).