N-[3,3-bis(4-aminophenyl)propyl]-2,2,2-trifluoroacetamide

C17H18F3N3O — CID 86587309

IUPACN-[3,3-bis(4-aminophenyl)propyl]-2,2,2-trifluoroacetamide
SMILESNc1ccc(C(CCNC(=O)C(F)(F)F)c2ccc(N)cc2)cc1
InChIInChI=1S/C17H18F3N3O/c18-17(19,20)16(24)23-10-9-15(11-1-5-13(21)6-2-11)12-3-7-14(22)8-4-12/h1-8,15H,9-10,21-22H2,(H,23,24)
InChIKeyBUJULPAMXOJEEW-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.05
Rot. Bonds5

About N-[3,3-bis(4-aminophenyl)propyl]-2,2,2-trifluoroacetamide

N-[3,3-bis(4-aminophenyl)propyl]-2,2,2-trifluoroacetamide (PubChem CID 86587309) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is N-[3,3-bis(4-aminophenyl)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3,3-bis(4-aminophenyl)propyl]-2,2,2-trifluoroacetamide
PubChem CID86587309
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC NameN-[3,3-bis(4-aminophenyl)propyl]-2,2,2-trifluoroacetamide
SMILESNc1ccc(C(CCNC(=O)C(F)(F)F)c2ccc(N)cc2)cc1
InChIInChI=1S/C17H18F3N3O/c18-17(19,20)16(24)23-10-9-15(11-1-5-13(21)6-2-11)12-3-7-14(22)8-4-12/h1-8,15H,9-10,21-22H2,(H,23,24)
InChIKeyBUJULPAMXOJEEW-UHFFFAOYSA-N
XLogP3.05
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-bis(4-aminophenyl)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3,3-bis(4-aminophenyl)propyl]-2,2,2-trifluoroacetamide (CID 86587309) is N-[3,3-bis(4-aminophenyl)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3,3-bis(4-aminophenyl)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3,3-bis(4-aminophenyl)propyl]-2,2,2-trifluoroacetamide is Nc1ccc(C(CCNC(=O)C(F)(F)F)c2ccc(N)cc2)cc1.
What is the InChIKey of N-[3,3-bis(4-aminophenyl)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is BUJULPAMXOJEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c18-17(19,20)16(24)23-10-9-15(11-1-5-13(21)6-2-11)12-3-7-14(22)8-4-12/h1-8,15H,9-10,21-22H2,(H,23,24).
What are the key properties of N-[3,3-bis(4-aminophenyl)propyl]-2,2,2-trifluoroacetamide?
N-[3,3-bis(4-aminophenyl)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 337.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-bis(4-aminophenyl)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86587309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).