4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine

C13H18F3NO2 — CID 105145885

IUPAC4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCCOCCCC(N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2/c1-2-18-8-4-7-12(17)10-5-3-6-11(9-10)19-13(14,15)16/h3,5-6,9,12H,2,4,7-8,17H2,1H3
InChIKeyZXVJDVBCZGSNBY-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.40
Rot. Bonds7

About 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine

4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine (PubChem CID 105145885) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
PubChem CID105145885
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCCOCCCC(N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2/c1-2-18-8-4-7-12(17)10-5-3-6-11(9-10)19-13(14,15)16/h3,5-6,9,12H,2,4,7-8,17H2,1H3
InChIKeyZXVJDVBCZGSNBY-UHFFFAOYSA-N
XLogP3.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol
CID 105096658
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785
1-[3-(trifluoromethoxy)phenyl]nonan-1-amine
CID 115854116
3-(2-methoxyethoxy)-1-[3-(trifluoromethoxy)phenyl]propan-1-amine
CID 102927944
(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 94895047
(1R)-1-[3-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171210172
ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171229816
(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 171210205
(S)-diethoxyphosphoryl-[3-(trifluoromethoxy)phenyl]methanamine
CID 171191880
4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 105145864
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
3,4,4-trimethyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 115854063

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine?
The IUPAC name of 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine (CID 105145885) is 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine.
What is the SMILES notation for 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine?
The canonical SMILES for 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine is CCOCCCC(N)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine?
The InChIKey is ZXVJDVBCZGSNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-2-18-8-4-7-12(17)10-5-3-6-11(9-10)19-13(14,15)16/h3,5-6,9,12H,2,4,7-8,17H2,1H3.
What are the key properties of 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine?
4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine has a molecular weight of 277.29 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine is sourced from PubChem (CID 105145885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).