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

C18H20Cl2F4N2O2 — CID 171273086

IUPAC2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(F)cccc1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C18H18F4N2O2.2ClH/c19-15-3-1-2-14(17(15)25)16(24-10-8-23-9-11-24)12-4-6-13(7-5-12)26-18(20,21)22;;/h1-7,16,23,25H,8-11H2;2*1H/t16-;;/m0../s1
InChIKeyRDBSYWYJDAPBLN-SQKCAUCHSA-N
MW443.27 g/mol
LogP4.27
Rot. Bonds4

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

2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride (PubChem CID 171273086) has the molecular formula C18H20Cl2F4N2O2 and a molecular weight of 443.27 g/mol. Its IUPAC name is 2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
PubChem CID171273086
Molecular FormulaC18H20Cl2F4N2O2
Molecular Weight443.27 g/mol
Exact Mass442.08
IUPAC Name2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(F)cccc1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C18H18F4N2O2.2ClH/c19-15-3-1-2-14(17(15)25)16(24-10-8-23-9-11-24)12-4-6-13(7-5-12)26-18(20,21)22;;/h1-7,16,23,25H,8-11H2;2*1H/t16-;;/m0../s1
InChIKeyRDBSYWYJDAPBLN-SQKCAUCHSA-N
XLogP4.27
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 54.27
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

2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171285713
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
CID 171274700
1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171277243
2-methoxy-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171294269
1-[(R)-(2,6-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171289581
2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile
CID 171299620
2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171298501
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171299860
1-[(S)-[2-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280478

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?
The IUPAC name of 2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride (CID 171273086) is 2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride.
What is the SMILES notation for 2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?
The canonical SMILES for 2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride is Cl.Cl.Oc1c(F)cccc1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.
What is the InChIKey of 2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?
The InChIKey is RDBSYWYJDAPBLN-SQKCAUCHSA-N. The full InChI is InChI=1S/C18H18F4N2O2.2ClH/c19-15-3-1-2-14(17(15)25)16(24-10-8-23-9-11-24)12-4-6-13(7-5-12)26-18(20,21)22;;/h1-7,16,23,25H,8-11H2;2*1H/t16-;;/m0../s1.
What are the key properties of 2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?
2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride has a molecular weight of 443.27 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride is sourced from PubChem (CID 171273086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).