4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride

C13H18ClF3N2O2 — CID 171175711

IUPAC4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
SMILESCOc1ccc(O)c([C@H](N2CCNCC2)C(F)(F)F)c1.Cl
InChIInChI=1S/C13H17F3N2O2.ClH/c1-20-9-2-3-11(19)10(8-9)12(13(14,15)16)18-6-4-17-5-7-18;/h2-3,8,12,17,19H,4-7H2,1H3;1H/t12-;/m0./s1
InChIKeyJPQSYSBJZSVZHV-YDALLXLXSA-N
MW326.75 g/mol
LogP2.33
Rot. Bonds3

About 4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride

4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride (PubChem CID 171175711) has the molecular formula C13H18ClF3N2O2 and a molecular weight of 326.75 g/mol. Its IUPAC name is 4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
PubChem CID171175711
Molecular FormulaC13H18ClF3N2O2
Molecular Weight326.75 g/mol
Exact Mass326.10
IUPAC Name4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
SMILESCOc1ccc(O)c([C@H](N2CCNCC2)C(F)(F)F)c1.Cl
InChIInChI=1S/C13H17F3N2O2.ClH/c1-20-9-2-3-11(19)10(8-9)12(13(14,15)16)18-6-4-17-5-7-18;/h2-3,8,12,17,19H,4-7H2,1H3;1H/t12-;/m0./s1
InChIKeyJPQSYSBJZSVZHV-YDALLXLXSA-N
XLogP2.33
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.75
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288516
1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171287381
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179469
2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride
CID 171175445
4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175019
1-[(1R)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171180130
1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171176764
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285491
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171174978
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol
CID 171177793
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-methoxyphenol
CID 171275894
1-[(1S)-1-(3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171286289

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The IUPAC name of 4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride (CID 171175711) is 4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride.
What is the SMILES notation for 4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The canonical SMILES for 4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride is COc1ccc(O)c([C@H](N2CCNCC2)C(F)(F)F)c1.Cl.
What is the InChIKey of 4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The InChIKey is JPQSYSBJZSVZHV-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17F3N2O2.ClH/c1-20-9-2-3-11(19)10(8-9)12(13(14,15)16)18-6-4-17-5-7-18;/h2-3,8,12,17,19H,4-7H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride has a molecular weight of 326.75 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride is sourced from PubChem (CID 171175711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).