6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride

C18H19Cl3F4N2O2 — CID 171299581

IUPAC6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Cl)ccc(F)c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C18H17ClF4N2O2.2ClH/c19-13-5-6-14(20)15(17(13)26)16(25-9-7-24-8-10-25)11-1-3-12(4-2-11)27-18(21,22)23;;/h1-6,16,24,26H,7-10H2;2*1H/t16-;;/m0../s1
InChIKeyBURUVMWUBVFRKW-SQKCAUCHSA-N
MW477.71 g/mol
LogP4.92
Rot. Bonds4

About 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride

6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride (PubChem CID 171299581) has the molecular formula C18H19Cl3F4N2O2 and a molecular weight of 477.71 g/mol. Its IUPAC name is 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
PubChem CID171299581
Molecular FormulaC18H19Cl3F4N2O2
Molecular Weight477.71 g/mol
Exact Mass476.04
IUPAC Name6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Cl)ccc(F)c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C18H17ClF4N2O2.2ClH/c19-13-5-6-14(20)15(17(13)26)16(25-9-7-24-8-10-25)11-1-3-12(4-2-11)27-18(21,22)23;;/h1-6,16,24,26H,7-10H2;2*1H/t16-;;/m0../s1
InChIKeyBURUVMWUBVFRKW-SQKCAUCHSA-N
XLogP4.92
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.71
LogP ≤ 54.92
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

6-chloro-3-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171298621
1-[(S)-(2-chloro-6-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171274068
1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171294618
1-[(R)-(2,6-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171289581
1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171288571
2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171298501
1-[(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171292601
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(R)-(5-chloro-2-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171288093
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine
CID 171277534
2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171273086

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?
The IUPAC name of 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride (CID 171299581) is 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride.
What is the SMILES notation for 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?
The canonical SMILES for 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride is Cl.Cl.Oc1c(Cl)ccc(F)c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.
What is the InChIKey of 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?
The InChIKey is BURUVMWUBVFRKW-SQKCAUCHSA-N. The full InChI is InChI=1S/C18H17ClF4N2O2.2ClH/c19-13-5-6-14(20)15(17(13)26)16(25-9-7-24-8-10-25)11-1-3-12(4-2-11)27-18(21,22)23;;/h1-6,16,24,26H,7-10H2;2*1H/t16-;;/m0../s1.
What are the key properties of 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?
6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride has a molecular weight of 477.71 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride is sourced from PubChem (CID 171299581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).