1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride

C15H17ClFIN2S — CID 171178136

IUPAC1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(I)cc1[C@@H](c1cccs1)N1CCNCC1
InChIInChI=1S/C15H16FIN2S.ClH/c16-13-4-3-11(17)10-12(13)15(14-2-1-9-20-14)19-7-5-18-6-8-19;/h1-4,9-10,15,18H,5-8H2;1H/t15-;/m0./s1
InChIKeyVOMXSISOFCWNAB-RSAXXLAASA-N
MW438.74 g/mol
LogP3.91
Rot. Bonds3

About 1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride

1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride (PubChem CID 171178136) has the molecular formula C15H17ClFIN2S and a molecular weight of 438.74 g/mol. Its IUPAC name is 1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride
PubChem CID171178136
Molecular FormulaC15H17ClFIN2S
Molecular Weight438.74 g/mol
Exact Mass437.98
IUPAC Name1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(I)cc1[C@@H](c1cccs1)N1CCNCC1
InChIInChI=1S/C15H16FIN2S.ClH/c16-13-4-3-11(17)10-12(13)15(14-2-1-9-20-14)19-7-5-18-6-8-19;/h1-4,9-10,15,18H,5-8H2;1H/t15-;/m0./s1
InChIKeyVOMXSISOFCWNAB-RSAXXLAASA-N
XLogP3.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.74
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-(2-fluoro-5-methylphenyl)-thiophen-2-ylmethyl]piperazine
CID 171175862
1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171280132
1-[(R)-thiophen-2-yl-(2,4,5-trifluorophenyl)methyl]piperazine
CID 171180610
1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171290741
1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171178153
2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171300977
1-[(R)-(3-iodophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171280709
1-[(R)-(4-iodophenyl)-thiophen-2-ylmethyl]piperazine
CID 171276045
1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3756282
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
3-fluoro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171175142

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride (CID 171178136) is 1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride is Cl.Fc1ccc(I)cc1[C@@H](c1cccs1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride?
The InChIKey is VOMXSISOFCWNAB-RSAXXLAASA-N. The full InChI is InChI=1S/C15H16FIN2S.ClH/c16-13-4-3-11(17)10-12(13)15(14-2-1-9-20-14)19-7-5-18-6-8-19;/h1-4,9-10,15,18H,5-8H2;1H/t15-;/m0./s1.
What are the key properties of 1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride?
1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride has a molecular weight of 438.74 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 171178136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).