3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol

C15H21F3N2O3 — CID 171164214

IUPAC3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
SMILESCOc1cc(O)cc(OC)c1[C@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H21F3N2O3/c1-22-12-7-10(21)8-13(23-2)14(12)11(9-15(16,17)18)20-5-3-19-4-6-20/h7-8,11,19,21H,3-6,9H2,1-2H3/t11-/m0/s1
InChIKeyCPVPTWQWBZAGKV-NSHDSACASA-N
MW334.34 g/mol
LogP2.31
Rot. Bonds5

About 3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol

3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol (PubChem CID 171164214) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
PubChem CID171164214
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Name3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
SMILESCOc1cc(O)cc(OC)c1[C@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H21F3N2O3/c1-22-12-7-10(21)8-13(23-2)14(12)11(9-15(16,17)18)20-5-3-19-4-6-20/h7-8,11,19,21H,3-6,9H2,1-2H3/t11-/m0/s1
InChIKeyCPVPTWQWBZAGKV-NSHDSACASA-N
XLogP2.31
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171181788
4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol
CID 171183397
1-[(1R)-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171168839
2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
CID 171303236
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171189535
3,5-dimethoxy-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171310995
3,5-dimethoxy-4-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309229
1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine
CID 171163041
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171278888
3,5-dimethoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171291518
3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303773
1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine
CID 171167387

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol (CID 171164214) is 3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol is COc1cc(O)cc(OC)c1[C@H](CC(F)(F)F)N1CCNCC1.
What is the InChIKey of 3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The InChIKey is CPVPTWQWBZAGKV-NSHDSACASA-N. The full InChI is InChI=1S/C15H21F3N2O3/c1-22-12-7-10(21)8-13(23-2)14(12)11(9-15(16,17)18)20-5-3-19-4-6-20/h7-8,11,19,21H,3-6,9H2,1-2H3/t11-/m0/s1.
What are the key properties of 3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol has a molecular weight of 334.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171164214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).