1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine

C15H15Cl2FN2S — CID 171177801

IUPAC1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
SMILESFc1cc([C@@H](c2ccc(Cl)s2)N2CCNCC2)ccc1Cl
InChIInChI=1S/C15H15Cl2FN2S/c16-11-2-1-10(9-12(11)18)15(13-3-4-14(17)21-13)20-7-5-19-6-8-20/h1-4,9,15,19H,5-8H2/t15-/m0/s1
InChIKeySYTOUECXBKHVOD-HNNXBMFYSA-N
MW345.27 g/mol
LogP4.19
Rot. Bonds3

About 1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine

1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine (PubChem CID 171177801) has the molecular formula C15H15Cl2FN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is 1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
PubChem CID171177801
Molecular FormulaC15H15Cl2FN2S
Molecular Weight345.27 g/mol
Exact Mass344.03
IUPAC Name1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
SMILESFc1cc([C@@H](c2ccc(Cl)s2)N2CCNCC2)ccc1Cl
InChIInChI=1S/C15H15Cl2FN2S/c16-11-2-1-10(9-12(11)18)15(13-3-4-14(17)21-13)20-7-5-19-6-8-20/h1-4,9,15,19H,5-8H2/t15-/m0/s1
InChIKeySYTOUECXBKHVOD-HNNXBMFYSA-N
XLogP4.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(5-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]piperazine;hydrochloride
CID 171179364
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperazine
CID 171178470
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine
CID 171179318
1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171175915
1-[(R)-(5-chlorothiophen-2-yl)-(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 171178496
1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3787615
1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
CID 171177891
1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride
CID 171181447
1-[(R)-(5-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]piperazine
CID 171179320
1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171175713
1-[(R)-(5-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]piperazine;hydrochloride
CID 171179321
1-[(R)-(5-chlorothiophen-2-yl)-[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 171181302

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine?
The IUPAC name of 1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine (CID 171177801) is 1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine?
The canonical SMILES for 1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine is Fc1cc([C@@H](c2ccc(Cl)s2)N2CCNCC2)ccc1Cl.
What is the InChIKey of 1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine?
The InChIKey is SYTOUECXBKHVOD-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15Cl2FN2S/c16-11-2-1-10(9-12(11)18)15(13-3-4-14(17)21-13)20-7-5-19-6-8-20/h1-4,9,15,19H,5-8H2/t15-/m0/s1.
What are the key properties of 1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine?
1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine has a molecular weight of 345.27 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine is sourced from PubChem (CID 171177801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).