N-amino-N'-propyl-4-(trifluoromethoxy)benzenecarboximidamide

C11H14F3N3O — CID 116629235

IUPACN-amino-N'-propyl-4-(trifluoromethoxy)benzenecarboximidamide
SMILESCCC/N=C(\NN)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H14F3N3O/c1-2-7-16-10(17-15)8-3-5-9(6-4-8)18-11(12,13)14/h3-6H,2,7,15H2,1H3,(H,16,17)
InChIKeyASKVXZRCALJWLN-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.21
Rot. Bonds4

About N-amino-N'-propyl-4-(trifluoromethoxy)benzenecarboximidamide

N-amino-N'-propyl-4-(trifluoromethoxy)benzenecarboximidamide (PubChem CID 116629235) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is N-amino-N'-propyl-4-(trifluoromethoxy)benzenecarboximidamide.

Molecular Properties

Compound NameN-amino-N'-propyl-4-(trifluoromethoxy)benzenecarboximidamide
PubChem CID116629235
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC NameN-amino-N'-propyl-4-(trifluoromethoxy)benzenecarboximidamide
SMILESCCC/N=C(\NN)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H14F3N3O/c1-2-7-16-10(17-15)8-3-5-9(6-4-8)18-11(12,13)14/h3-6H,2,7,15H2,1H3,(H,16,17)
InChIKeyASKVXZRCALJWLN-UHFFFAOYSA-N
XLogP2.21
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-amino-N'-propyl-4-(trifluoromethoxy)benzenecarboximidamide?
The IUPAC name of N-amino-N'-propyl-4-(trifluoromethoxy)benzenecarboximidamide (CID 116629235) is N-amino-N'-propyl-4-(trifluoromethoxy)benzenecarboximidamide.
What is the SMILES notation for N-amino-N'-propyl-4-(trifluoromethoxy)benzenecarboximidamide?
The canonical SMILES for N-amino-N'-propyl-4-(trifluoromethoxy)benzenecarboximidamide is CCC/N=C(\NN)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-amino-N'-propyl-4-(trifluoromethoxy)benzenecarboximidamide?
The InChIKey is ASKVXZRCALJWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-2-7-16-10(17-15)8-3-5-9(6-4-8)18-11(12,13)14/h3-6H,2,7,15H2,1H3,(H,16,17).
What are the key properties of N-amino-N'-propyl-4-(trifluoromethoxy)benzenecarboximidamide?
N-amino-N'-propyl-4-(trifluoromethoxy)benzenecarboximidamide has a molecular weight of 261.25 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-propyl-4-(trifluoromethoxy)benzenecarboximidamide is sourced from PubChem (CID 116629235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).