N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine

C12H15F4NO — CID 107303997

IUPACN-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
SMILESCC(C)NCCOc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H15F4NO/c1-8(2)17-5-6-18-11-4-3-9(7-10(11)13)12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyNBSSFJIAAIIPIM-UHFFFAOYSA-N
MW265.25 g/mol
LogP3.22
Rot. Bonds5

About N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine

N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine (PubChem CID 107303997) has the molecular formula C12H15F4NO and a molecular weight of 265.25 g/mol. Its IUPAC name is N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
PubChem CID107303997
Molecular FormulaC12H15F4NO
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC NameN-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
SMILESCC(C)NCCOc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H15F4NO/c1-8(2)17-5-6-18-11-4-3-9(7-10(11)13)12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyNBSSFJIAAIIPIM-UHFFFAOYSA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 29080754
3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile
CID 62348292
4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 115468047
N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine
CID 55088305
1,1,1-trifluoro-3-[2-fluoro-4-(trifluoromethyl)phenoxy]propan-2-ol
CID 156853269
N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine
CID 103615857
N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206242
2-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methylethanamine
CID 115512098
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
CID 60683062
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine
CID 102747179
N-[2-(2,4-dibromophenoxy)ethyl]propan-2-amine
CID 62597711
1-cyclopropyl-N-[2-(2,4-difluorophenoxy)ethyl]ethanamine
CID 62572699

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine?
The IUPAC name of N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine (CID 107303997) is N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine is CC(C)NCCOc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine?
The InChIKey is NBSSFJIAAIIPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO/c1-8(2)17-5-6-18-11-4-3-9(7-10(11)13)12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3.
What are the key properties of N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine?
N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine has a molecular weight of 265.25 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine is sourced from PubChem (CID 107303997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).