2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride

C15H20Cl2FN3OS — CID 171300977

IUPAC2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
SMILESCl.Cl.Nc1c(F)ccc([C@@H](c2cccs2)N2CCNCC2)c1O
InChIInChI=1S/C15H18FN3OS.2ClH/c16-11-4-3-10(15(20)13(11)17)14(12-2-1-9-21-12)19-7-5-18-6-8-19;;/h1-4,9,14,18,20H,5-8,17H2;2*1H/t14-;;/m0../s1
InChIKeyKADAKUFGAOZWBJ-UTLKBRERSA-N
MW380.32 g/mol
LogP3.01
Rot. Bonds3

About 2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride

2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride (PubChem CID 171300977) has the molecular formula C15H20Cl2FN3OS and a molecular weight of 380.32 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
PubChem CID171300977
Molecular FormulaC15H20Cl2FN3OS
Molecular Weight380.32 g/mol
Exact Mass379.07
IUPAC Name2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
SMILESCl.Cl.Nc1c(F)ccc([C@@H](c2cccs2)N2CCNCC2)c1O
InChIInChI=1S/C15H18FN3OS.2ClH/c16-11-4-3-10(15(20)13(11)17)14(12-2-1-9-21-12)19-7-5-18-6-8-19;;/h1-4,9,14,18,20H,5-8,17H2;2*1H/t14-;;/m0../s1
InChIKeyKADAKUFGAOZWBJ-UTLKBRERSA-N
XLogP3.01
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171300376
4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol
CID 171286810
3-fluoro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171175142
1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171178136
6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171302056
2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171287287
1-[(R)-thiophen-2-yl-(2,4,5-trifluorophenyl)methyl]piperazine
CID 171180610
1-[(R)-(2-chloro-4-fluorophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171179722
1-[(R)-(2-chloro-4-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171277028
1-[(R)-thiophen-2-yl-(2,3,6-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171179538
1-[(S)-thiophen-2-yl-(2,3,6-trifluorophenyl)methyl]piperazine;dihydrochloride
CID 171290300
1-[(R)-(3-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171180423

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride (CID 171300977) is 2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride is Cl.Cl.Nc1c(F)ccc([C@@H](c2cccs2)N2CCNCC2)c1O.
What is the InChIKey of 2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride?
The InChIKey is KADAKUFGAOZWBJ-UTLKBRERSA-N. The full InChI is InChI=1S/C15H18FN3OS.2ClH/c16-11-4-3-10(15(20)13(11)17)14(12-2-1-9-21-12)19-7-5-18-6-8-19;;/h1-4,9,14,18,20H,5-8,17H2;2*1H/t14-;;/m0../s1.
What are the key properties of 2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride?
2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride has a molecular weight of 380.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171300977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).