N-benzyl-4-phenylmethoxy-1-(2,4,5-trifluorophenyl)butan-2-amine

C24H24F3NO — CID 76518446

IUPACN-benzyl-4-phenylmethoxy-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESFc1cc(F)c(CC(CCOCc2ccccc2)NCc2ccccc2)cc1F
InChIInChI=1S/C24H24F3NO/c25-22-15-24(27)23(26)14-20(22)13-21(28-16-18-7-3-1-4-8-18)11-12-29-17-19-9-5-2-6-10-19/h1-10,14-15,21,28H,11-13,16-17H2
InChIKeyOINUXHHLSIDQQF-UHFFFAOYSA-N
MW399.46 g/mol
LogP5.41
Rot. Bonds10

About N-benzyl-4-phenylmethoxy-1-(2,4,5-trifluorophenyl)butan-2-amine

N-benzyl-4-phenylmethoxy-1-(2,4,5-trifluorophenyl)butan-2-amine (PubChem CID 76518446) has the molecular formula C24H24F3NO and a molecular weight of 399.46 g/mol. Its IUPAC name is N-benzyl-4-phenylmethoxy-1-(2,4,5-trifluorophenyl)butan-2-amine.

Molecular Properties

Compound NameN-benzyl-4-phenylmethoxy-1-(2,4,5-trifluorophenyl)butan-2-amine
PubChem CID76518446
Molecular FormulaC24H24F3NO
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC NameN-benzyl-4-phenylmethoxy-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESFc1cc(F)c(CC(CCOCc2ccccc2)NCc2ccccc2)cc1F
InChIInChI=1S/C24H24F3NO/c25-22-15-24(27)23(26)14-20(22)13-21(28-16-18-7-3-1-4-8-18)11-12-29-17-19-9-5-2-6-10-19/h1-10,14-15,21,28H,11-13,16-17H2
InChIKeyOINUXHHLSIDQQF-UHFFFAOYSA-N
XLogP5.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.46
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-phenylmethoxy-1-(2,4,5-trifluorophenyl)butan-2-amine?
The IUPAC name of N-benzyl-4-phenylmethoxy-1-(2,4,5-trifluorophenyl)butan-2-amine (CID 76518446) is N-benzyl-4-phenylmethoxy-1-(2,4,5-trifluorophenyl)butan-2-amine.
What is the SMILES notation for N-benzyl-4-phenylmethoxy-1-(2,4,5-trifluorophenyl)butan-2-amine?
The canonical SMILES for N-benzyl-4-phenylmethoxy-1-(2,4,5-trifluorophenyl)butan-2-amine is Fc1cc(F)c(CC(CCOCc2ccccc2)NCc2ccccc2)cc1F.
What is the InChIKey of N-benzyl-4-phenylmethoxy-1-(2,4,5-trifluorophenyl)butan-2-amine?
The InChIKey is OINUXHHLSIDQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO/c25-22-15-24(27)23(26)14-20(22)13-21(28-16-18-7-3-1-4-8-18)11-12-29-17-19-9-5-2-6-10-19/h1-10,14-15,21,28H,11-13,16-17H2.
What are the key properties of N-benzyl-4-phenylmethoxy-1-(2,4,5-trifluorophenyl)butan-2-amine?
N-benzyl-4-phenylmethoxy-1-(2,4,5-trifluorophenyl)butan-2-amine has a molecular weight of 399.46 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-phenylmethoxy-1-(2,4,5-trifluorophenyl)butan-2-amine is sourced from PubChem (CID 76518446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).