N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]dodecanamide

C26H36F3N3O — CID 154663769

IUPACN-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N
InChIInChI=1S/C26H36F3N3O/c1-2-3-4-5-6-7-8-9-10-11-25(33)32-24-17-16-22(18-23(24)30)31-19-20-12-14-21(15-13-20)26(27,28)29/h12-18,31H,2-11,19,30H2,1H3,(H,32,33)
InChIKeyXYJSBEBRQHDXIQ-UHFFFAOYSA-N
MW463.59 g/mol
LogP7.76
Rot. Bonds14

About N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]dodecanamide

N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]dodecanamide (PubChem CID 154663769) has the molecular formula C26H36F3N3O and a molecular weight of 463.59 g/mol. Its IUPAC name is N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]dodecanamide.

Molecular Properties

Compound NameN-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]dodecanamide
PubChem CID154663769
Molecular FormulaC26H36F3N3O
Molecular Weight463.59 g/mol
Exact Mass463.28
IUPAC NameN-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N
InChIInChI=1S/C26H36F3N3O/c1-2-3-4-5-6-7-8-9-10-11-25(33)32-24-17-16-22(18-23(24)30)31-19-20-12-14-21(15-13-20)26(27,28)29/h12-18,31H,2-11,19,30H2,1H3,(H,32,33)
InChIKeyXYJSBEBRQHDXIQ-UHFFFAOYSA-N
XLogP7.76
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]dodecanamide?
The IUPAC name of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]dodecanamide (CID 154663769) is N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]dodecanamide.
What is the SMILES notation for N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]dodecanamide?
The canonical SMILES for N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]dodecanamide is CCCCCCCCCCCC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N.
What is the InChIKey of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]dodecanamide?
The InChIKey is XYJSBEBRQHDXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N3O/c1-2-3-4-5-6-7-8-9-10-11-25(33)32-24-17-16-22(18-23(24)30)31-19-20-12-14-21(15-13-20)26(27,28)29/h12-18,31H,2-11,19,30H2,1H3,(H,32,33).
What are the key properties of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]dodecanamide?
N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]dodecanamide has a molecular weight of 463.59 g/mol, XLogP of 7.76, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]dodecanamide is sourced from PubChem (CID 154663769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).