1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine

C16H23F3N2O — CID 171164818

IUPAC1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCCOc1cccc([C@H](CCC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C16H23F3N2O/c1-2-22-14-5-3-4-13(12-14)15(6-7-16(17,18)19)21-10-8-20-9-11-21/h3-5,12,15,20H,2,6-11H2,1H3/t15-/m0/s1
InChIKeyRWSIYVCXVCJABR-HNNXBMFYSA-N
MW316.37 g/mol
LogP3.37
Rot. Bonds6

About 1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine

1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171164818) has the molecular formula C16H23F3N2O and a molecular weight of 316.37 g/mol. Its IUPAC name is 1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171164818
Molecular FormulaC16H23F3N2O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC Name1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCCOc1cccc([C@H](CCC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C16H23F3N2O/c1-2-22-14-5-3-4-13(12-14)15(6-7-16(17,18)19)21-10-8-20-9-11-21/h3-5,12,15,20H,2,6-11H2,1H3/t15-/m0/s1
InChIKeyRWSIYVCXVCJABR-HNNXBMFYSA-N
XLogP3.37
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine 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-[(1S)-1-(3-ethoxyphenyl)butyl]piperazine
CID 171277911
1-[(1R)-4,4,4-trifluoro-1-(3-phenylmethoxyphenyl)butyl]piperazine
CID 171172354
1-[(1R)-1-(3-ethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171307836
(2R)-2-(3-ethoxyphenyl)-2-piperazin-1-ylethanol
CID 93471023
1-[(1R)-1-(3-ethoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179653
1-[(1R)-4,4,4-trifluoro-1-(3-propan-2-ylphenyl)butyl]piperazine
CID 171172679
2-(1,4-diazepan-1-yl)-2-(3-ethoxyphenyl)ethanol
CID 61048843
1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine
CID 171166769
2-ethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168746
1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167191
1-[(1R)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303909
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171308077

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine (CID 171164818) is 1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine is CCOc1cccc([C@H](CCC(F)(F)F)N2CCNCC2)c1.
What is the InChIKey of 1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is RWSIYVCXVCJABR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23F3N2O/c1-2-22-14-5-3-4-13(12-14)15(6-7-16(17,18)19)21-10-8-20-9-11-21/h3-5,12,15,20H,2,6-11H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 316.37 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171164818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).