1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine

C16H23F3N2O2 — CID 171163322

IUPAC1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCOc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)c(OC)c1
InChIInChI=1S/C16H23F3N2O2/c1-22-12-3-4-13(15(11-12)23-2)14(5-6-16(17,18)19)21-9-7-20-8-10-21/h3-4,11,14,20H,5-10H2,1-2H3/t14-/m0/s1
InChIKeyVTJFCLQCEYVPQN-AWEZNQCLSA-N
MW332.37 g/mol
LogP2.99
Rot. Bonds6

About 1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine

1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171163322) has the molecular formula C16H23F3N2O2 and a molecular weight of 332.37 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171163322
Molecular FormulaC16H23F3N2O2
Molecular Weight332.37 g/mol
Exact Mass332.17
IUPAC Name1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCOc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)c(OC)c1
InChIInChI=1S/C16H23F3N2O2/c1-22-12-3-4-13(15(11-12)23-2)14(5-6-16(17,18)19)21-9-7-20-8-10-21/h3-4,11,14,20H,5-10H2,1-2H3/t14-/m0/s1
InChIKeyVTJFCLQCEYVPQN-AWEZNQCLSA-N
XLogP2.99
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303391
1-[(1S)-4,4,4-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]butyl]piperazine
CID 171165681
1-[(1R)-1-(2,4-dimethoxyphenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274756
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303651
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
1-[(1S)-1-(2,4-dimethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308814
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
CID 171284357
1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine
CID 95493723
1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171287381
1-[(1S)-3,3,3-trifluoro-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171168021
1-[(1R)-4,4,4-trifluoro-1-(4-methoxyphenyl)butyl]piperazine
CID 171168617
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171284340

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine (CID 171163322) is 1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine is COc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)c(OC)c1.
What is the InChIKey of 1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is VTJFCLQCEYVPQN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23F3N2O2/c1-22-12-3-4-13(15(11-12)23-2)14(5-6-16(17,18)19)21-9-7-20-8-10-21/h3-4,11,14,20H,5-10H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 332.37 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171163322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).