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

C12H16F3NO — CID 29080754

IUPACN-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
SMILESCC(C)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO/c1-9(2)16-7-8-17-11-5-3-10(4-6-11)12(13,14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyTVSXMJZDIHPEQN-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.08
Rot. Bonds5

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

N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine (PubChem CID 29080754) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
PubChem CID29080754
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
SMILESCC(C)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO/c1-9(2)16-7-8-17-11-5-3-10(4-6-11)12(13,14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyTVSXMJZDIHPEQN-UHFFFAOYSA-N
XLogP3.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methylphenoxy)ethyl]propan-2-amine
CID 17178065
N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 107303997
N-propan-2-yl-4-[2-(propan-2-ylamino)ethoxy]aniline
CID 176845634
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine
CID 102747179
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
2-methyl-4-[4-(trifluoromethyl)phenoxy]butan-2-ol
CID 79361565
N-[2-[4-(2-methoxyethyl)phenoxy]ethyl]propan-2-amine
CID 14694037
5-[4-(2-methylbutan-2-yl)phenoxy]-N-propan-2-ylpentan-1-amine
CID 63498583
N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 62348983
N-[2-(4-tert-butylphenoxy)ethyl]-1-methoxypropan-2-amine
CID 60688624
N-ethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-amine
CID 55073008

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine?
The IUPAC name of N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine (CID 29080754) is N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine is CC(C)NCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine?
The InChIKey is TVSXMJZDIHPEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-9(2)16-7-8-17-11-5-3-10(4-6-11)12(13,14)15/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine?
N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine has a molecular weight of 247.26 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine is sourced from PubChem (CID 29080754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).