(3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride

C15H20ClF5N2O2 — CID 171176771

IUPAC(3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCOc1ccc([C@H](N2CCNCC2)C(F)(F)CO)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H19F5N2O2.ClH/c1-24-10-2-3-11(12(8-10)15(18,19)20)13(14(16,17)9-23)22-6-4-21-5-7-22;/h2-3,8,13,21,23H,4-7,9H2,1H3;1H/t13-;/m0./s1
InChIKeyDSUSYAJABPLUEF-ZOWNYOTGSA-N
MW390.78 g/mol
LogP2.71
Rot. Bonds5

About (3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171176771) has the molecular formula C15H20ClF5N2O2 and a molecular weight of 390.78 g/mol. Its IUPAC name is (3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171176771
Molecular FormulaC15H20ClF5N2O2
Molecular Weight390.78 g/mol
Exact Mass390.11
IUPAC Name(3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCOc1ccc([C@H](N2CCNCC2)C(F)(F)CO)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H19F5N2O2.ClH/c1-24-10-2-3-11(12(8-10)15(18,19)20)13(14(16,17)9-23)22-6-4-21-5-7-22;/h2-3,8,13,21,23H,4-7,9H2,1H3;1H/t13-;/m0./s1
InChIKeyDSUSYAJABPLUEF-ZOWNYOTGSA-N
XLogP2.71
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171292085
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
(3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175129
1-[(1R)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171171067
1-[(1R)-3,3,3-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171171043
(3R)-2,2-difluoro-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180267
1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279467
1-[(1S)-4,4,4-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]butyl]piperazine
CID 171165681
(3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306916
(3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175314
1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentyl]piperazine;hydrochloride
CID 171165648

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171176771) is (3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride is COc1ccc([C@H](N2CCNCC2)C(F)(F)CO)c(C(F)(F)F)c1.Cl.
What is the InChIKey of (3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is DSUSYAJABPLUEF-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H19F5N2O2.ClH/c1-24-10-2-3-11(12(8-10)15(18,19)20)13(14(16,17)9-23)22-6-4-21-5-7-22;/h2-3,8,13,21,23H,4-7,9H2,1H3;1H/t13-;/m0./s1.
What are the key properties of (3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 390.78 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171176771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).