3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride

C18H21Cl2F3N2O3 — CID 171274700

IUPAC3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
SMILESCl.Cl.Oc1cccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O
InChIInChI=1S/C18H19F3N2O3.2ClH/c19-18(20,21)26-13-6-4-12(5-7-13)16(23-10-8-22-9-11-23)14-2-1-3-15(24)17(14)25;;/h1-7,16,22,24-25H,8-11H2;2*1H/t16-;;/m0../s1
InChIKeyHMVAKVNZWVQFDN-SQKCAUCHSA-N
MW441.28 g/mol
LogP3.83
Rot. Bonds4

About 3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride

3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride (PubChem CID 171274700) has the molecular formula C18H21Cl2F3N2O3 and a molecular weight of 441.28 g/mol. Its IUPAC name is 3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
PubChem CID171274700
Molecular FormulaC18H21Cl2F3N2O3
Molecular Weight441.28 g/mol
Exact Mass440.09
IUPAC Name3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
SMILESCl.Cl.Oc1cccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O
InChIInChI=1S/C18H19F3N2O3.2ClH/c19-18(20,21)26-13-6-4-12(5-7-13)16(23-10-8-22-9-11-23)14-2-1-3-15(24)17(14)25;;/h1-7,16,22,24-25H,8-11H2;2*1H/t16-;;/m0../s1
InChIKeyHMVAKVNZWVQFDN-SQKCAUCHSA-N
XLogP3.83
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171273086
2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171285713
2-methoxy-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171294269
2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile
CID 171299620
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
1-[(S)-[2-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280478
4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride
CID 171274039
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171277243
1-[(R)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286916
2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol
CID 171287430

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride?
The IUPAC name of 3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride (CID 171274700) is 3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride.
What is the SMILES notation for 3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride?
The canonical SMILES for 3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride is Cl.Cl.Oc1cccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O.
What is the InChIKey of 3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride?
The InChIKey is HMVAKVNZWVQFDN-SQKCAUCHSA-N. The full InChI is InChI=1S/C18H19F3N2O3.2ClH/c19-18(20,21)26-13-6-4-12(5-7-13)16(23-10-8-22-9-11-23)14-2-1-3-15(24)17(14)25;;/h1-7,16,22,24-25H,8-11H2;2*1H/t16-;;/m0../s1.
What are the key properties of 3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride?
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride has a molecular weight of 441.28 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride is sourced from PubChem (CID 171274700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).