1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine

C16H18ClFN2S — CID 171175549

IUPAC1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine
SMILESCc1cc(F)ccc1[C@@H](c1ccc(Cl)s1)N1CCNCC1
InChIInChI=1S/C16H18ClFN2S/c1-11-10-12(18)2-3-13(11)16(14-4-5-15(17)21-14)20-8-6-19-7-9-20/h2-5,10,16,19H,6-9H2,1H3/t16-/m0/s1
InChIKeyMXXBOOTWBNWBNU-INIZCTEOSA-N
MW324.85 g/mol
LogP3.84
Rot. Bonds3

About 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine

1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine (PubChem CID 171175549) has the molecular formula C16H18ClFN2S and a molecular weight of 324.85 g/mol. Its IUPAC name is 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine
PubChem CID171175549
Molecular FormulaC16H18ClFN2S
Molecular Weight324.85 g/mol
Exact Mass324.09
IUPAC Name1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine
SMILESCc1cc(F)ccc1[C@@H](c1ccc(Cl)s1)N1CCNCC1
InChIInChI=1S/C16H18ClFN2S/c1-11-10-12(18)2-3-13(11)16(14-4-5-15(17)21-14)20-8-6-19-7-9-20/h2-5,10,16,19H,6-9H2,1H3/t16-/m0/s1
InChIKeyMXXBOOTWBNWBNU-INIZCTEOSA-N
XLogP3.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine?
The IUPAC name of 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine (CID 171175549) is 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine is Cc1cc(F)ccc1[C@@H](c1ccc(Cl)s1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine?
The InChIKey is MXXBOOTWBNWBNU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18ClFN2S/c1-11-10-12(18)2-3-13(11)16(14-4-5-15(17)21-14)20-8-6-19-7-9-20/h2-5,10,16,19H,6-9H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine?
1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine has a molecular weight of 324.85 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine is sourced from PubChem (CID 171175549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).