[1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate

C25H26F3NO2 — CID 70377403

IUPAC[1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate
SMILESCC(=O)OC(N)(CCCc1cc(C(F)(F)F)cc2ccccc12)c1ccc(C)c(C)c1
InChIInChI=1S/C25H26F3NO2/c1-16-10-11-21(13-17(16)2)24(29,31-18(3)30)12-6-8-20-15-22(25(26,27)28)14-19-7-4-5-9-23(19)20/h4-5,7,9-11,13-15H,6,8,12,29H2,1-3H3
InChIKeySTILOWBNWNGSRC-UHFFFAOYSA-N
MW429.48 g/mol
LogP6.17
Rot. Bonds6

About [1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate

[1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate (PubChem CID 70377403) has the molecular formula C25H26F3NO2 and a molecular weight of 429.48 g/mol. Its IUPAC name is [1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate.

Molecular Properties

Compound Name[1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate
PubChem CID70377403
Molecular FormulaC25H26F3NO2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name[1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate
SMILESCC(=O)OC(N)(CCCc1cc(C(F)(F)F)cc2ccccc12)c1ccc(C)c(C)c1
InChIInChI=1S/C25H26F3NO2/c1-16-10-11-21(13-17(16)2)24(29,31-18(3)30)12-6-8-20-15-22(25(26,27)28)14-19-7-4-5-9-23(19)20/h4-5,7,9-11,13-15H,6,8,12,29H2,1-3H3
InChIKeySTILOWBNWNGSRC-UHFFFAOYSA-N
XLogP6.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate?
The IUPAC name of [1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate (CID 70377403) is [1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate.
What is the SMILES notation for [1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate?
The canonical SMILES for [1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate is CC(=O)OC(N)(CCCc1cc(C(F)(F)F)cc2ccccc12)c1ccc(C)c(C)c1.
What is the InChIKey of [1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate?
The InChIKey is STILOWBNWNGSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO2/c1-16-10-11-21(13-17(16)2)24(29,31-18(3)30)12-6-8-20-15-22(25(26,27)28)14-19-7-4-5-9-23(19)20/h4-5,7,9-11,13-15H,6,8,12,29H2,1-3H3.
What are the key properties of [1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate?
[1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate has a molecular weight of 429.48 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate is sourced from PubChem (CID 70377403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).