1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine

C15H15ClF2N2S — CID 171177467

IUPAC1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine
SMILESFc1cc(Cl)cc(F)c1[C@@H](c1ccsc1)N1CCNCC1
InChIInChI=1S/C15H15ClF2N2S/c16-11-7-12(17)14(13(18)8-11)15(10-1-6-21-9-10)20-4-2-19-3-5-20/h1,6-9,15,19H,2-5H2/t15-/m1/s1
InChIKeyULARRUFIDWXDJE-OAHLLOKOSA-N
MW328.81 g/mol
LogP3.67
Rot. Bonds3

About 1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine

1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine (PubChem CID 171177467) has the molecular formula C15H15ClF2N2S and a molecular weight of 328.81 g/mol. Its IUPAC name is 1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine
PubChem CID171177467
Molecular FormulaC15H15ClF2N2S
Molecular Weight328.81 g/mol
Exact Mass328.06
IUPAC Name1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine
SMILESFc1cc(Cl)cc(F)c1[C@@H](c1ccsc1)N1CCNCC1
InChIInChI=1S/C15H15ClF2N2S/c16-11-7-12(17)14(13(18)8-11)15(10-1-6-21-9-10)20-4-2-19-3-5-20/h1,6-9,15,19H,2-5H2/t15-/m1/s1
InChIKeyULARRUFIDWXDJE-OAHLLOKOSA-N
XLogP3.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171179292
1-[(R)-(2,6-difluoro-4-methoxyphenyl)-thiophen-3-ylmethyl]piperazine
CID 171181424
1-[(R)-(2-chloro-6-fluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171175232
1-[(R)-(3,5-difluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171179419
1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine
CID 171177949
1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
CID 171180363
1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
CID 171175913
1-[(S)-(2-chloro-3-fluorophenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
CID 171179125
1-[(S)-(2-fluoro-4-methylphenyl)-thiophen-3-ylmethyl]piperazine
CID 171175555
2-fluoro-4-[(R)-piperazin-1-yl(thiophen-3-yl)methyl]phenol;hydrochloride
CID 171178362
1-[(R)-thiophen-2-yl(thiophen-3-yl)methyl]piperazine;dihydrochloride
CID 171280742
1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine
CID 171180508

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine?
The IUPAC name of 1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine (CID 171177467) is 1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine.
What is the SMILES notation for 1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine?
The canonical SMILES for 1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine is Fc1cc(Cl)cc(F)c1[C@@H](c1ccsc1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine?
The InChIKey is ULARRUFIDWXDJE-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H15ClF2N2S/c16-11-7-12(17)14(13(18)8-11)15(10-1-6-21-9-10)20-4-2-19-3-5-20/h1,6-9,15,19H,2-5H2/t15-/m1/s1.
What are the key properties of 1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine?
1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine has a molecular weight of 328.81 g/mol, XLogP of 3.67, 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-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine is sourced from PubChem (CID 171177467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).