1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride

C13H19ClF3NO — CID 170890489

IUPAC1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
SMILESCCOc1ccc(CC(N)CC)cc1C(F)(F)F.Cl
InChIInChI=1S/C13H18F3NO.ClH/c1-3-10(17)7-9-5-6-12(18-4-2)11(8-9)13(14,15)16;/h5-6,8,10H,3-4,7,17H2,1-2H3;1H
InChIKeyYMYMOIYYCHOPFG-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.81
Rot. Bonds5

About 1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride

1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride (PubChem CID 170890489) has the molecular formula C13H19ClF3NO and a molecular weight of 297.75 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
PubChem CID170890489
Molecular FormulaC13H19ClF3NO
Molecular Weight297.75 g/mol
Exact Mass297.11
IUPAC Name1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
SMILESCCOc1ccc(CC(N)CC)cc1C(F)(F)F.Cl
InChIInChI=1S/C13H18F3NO.ClH/c1-3-10(17)7-9-5-6-12(18-4-2)11(8-9)13(14,15)16;/h5-6,8,10H,3-4,7,17H2,1-2H3;1H
InChIKeyYMYMOIYYCHOPFG-UHFFFAOYSA-N
XLogP3.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride 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

1-(3-tert-butyl-4-ethoxyphenyl)butan-2-amine
CID 170889673
1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63320732
1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 81114854
1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63320471
1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 114476313
methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320518
2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile
CID 63320250
1-ethoxy-4-ethyl-2-(trifluoromethyl)benzene
CID 118314791
1-(4-ethoxy-3-propylphenyl)butan-2-amine;hydrochloride
CID 170890481
1-(4-chloro-3-ethoxyphenyl)butan-2-amine
CID 118252081
1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine
CID 170889505
[4-(2-aminobutyl)-2-ethoxyphenyl] acetate
CID 170889343

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride?
The IUPAC name of 1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride (CID 170890489) is 1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride.
What is the SMILES notation for 1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride?
The canonical SMILES for 1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride is CCOc1ccc(CC(N)CC)cc1C(F)(F)F.Cl.
What is the InChIKey of 1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride?
The InChIKey is YMYMOIYYCHOPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO.ClH/c1-3-10(17)7-9-5-6-12(18-4-2)11(8-9)13(14,15)16;/h5-6,8,10H,3-4,7,17H2,1-2H3;1H.
What are the key properties of 1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride?
1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride has a molecular weight of 297.75 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 170890489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).