4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

C13H18Cl2F4N2O2 — CID 171302201

IUPAC4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCOc1cc(F)cc([C@H](N2CCNCC2)C(F)(F)F)c1O.Cl.Cl
InChIInChI=1S/C13H16F4N2O2.2ClH/c1-21-10-7-8(14)6-9(11(10)20)12(13(15,16)17)19-4-2-18-3-5-19;;/h6-7,12,18,20H,2-5H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyQJVPFARLTIDIFX-LTCKWSDVSA-N
MW381.20 g/mol
LogP2.89
Rot. Bonds3

About 4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171302201) has the molecular formula C13H18Cl2F4N2O2 and a molecular weight of 381.20 g/mol. Its IUPAC name is 4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171302201
Molecular FormulaC13H18Cl2F4N2O2
Molecular Weight381.20 g/mol
Exact Mass380.07
IUPAC Name4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCOc1cc(F)cc([C@H](N2CCNCC2)C(F)(F)F)c1O.Cl.Cl
InChIInChI=1S/C13H16F4N2O2.2ClH/c1-21-10-7-8(14)6-9(11(10)20)12(13(15,16)17)19-4-2-18-3-5-19;;/h6-7,12,18,20H,2-5H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyQJVPFARLTIDIFX-LTCKWSDVSA-N
XLogP2.89
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 52.89
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-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181082
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride
CID 171299723
2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300601
2,6-dimethoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171175188
2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171300600
1-[(1R)-2,2,2-trifluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;hydrochloride
CID 171178546
4-fluoro-2-methoxy-6-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171299716
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-fluoro-6-methoxyphenol;dihydrochloride
CID 171302213
4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175019
1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171287381
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178852
1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171177902

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171302201) is 4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is COc1cc(F)cc([C@H](N2CCNCC2)C(F)(F)F)c1O.Cl.Cl.
What is the InChIKey of 4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is QJVPFARLTIDIFX-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H16F4N2O2.2ClH/c1-21-10-7-8(14)6-9(11(10)20)12(13(15,16)17)19-4-2-18-3-5-19;;/h6-7,12,18,20H,2-5H2,1H3;2*1H/t12-;;/m0../s1.
What are the key properties of 4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 381.20 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171302201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).