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

C15H15ClF2N2S — CID 171180326

IUPAC1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine
SMILESFc1ccc(Cl)c(F)c1[C@H](c1cccs1)N1CCNCC1
InChIInChI=1S/C15H15ClF2N2S/c16-10-3-4-11(17)13(14(10)18)15(12-2-1-9-21-12)20-7-5-19-6-8-20/h1-4,9,15,19H,5-8H2/t15-/m0/s1
InChIKeyKDJGQVFOBKIOAG-HNNXBMFYSA-N
MW328.81 g/mol
LogP3.67
Rot. Bonds3

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

1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine (PubChem CID 171180326) has the molecular formula C15H15ClF2N2S and a molecular weight of 328.81 g/mol. Its IUPAC name is 1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine.

Molecular Properties

Compound Name1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine
PubChem CID171180326
Molecular FormulaC15H15ClF2N2S
Molecular Weight328.81 g/mol
Exact Mass328.06
IUPAC Name1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine
SMILESFc1ccc(Cl)c(F)c1[C@H](c1cccs1)N1CCNCC1
InChIInChI=1S/C15H15ClF2N2S/c16-10-3-4-11(17)13(14(10)18)15(12-2-1-9-21-12)20-7-5-19-6-8-20/h1-4,9,15,19H,5-8H2/t15-/m0/s1
InChIKeyKDJGQVFOBKIOAG-HNNXBMFYSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(R)-(3,6-dichloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171181440
1-[(S)-(3,6-dichloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171178009
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
6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171302056
1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171277701
1-[(R)-(2,6-difluoro-3-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
CID 171181458
1-[(R)-(3-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171180423
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine
CID 171165963
1-[(R)-(2-bromo-6-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171276674
1-[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171281575
1-[(R)-(2-chloro-4-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171277028

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine?
The IUPAC name of 1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine (CID 171180326) is 1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine.
What is the SMILES notation for 1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine?
The canonical SMILES for 1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine is Fc1ccc(Cl)c(F)c1[C@H](c1cccs1)N1CCNCC1.
What is the InChIKey of 1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine?
The InChIKey is KDJGQVFOBKIOAG-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15ClF2N2S/c16-10-3-4-11(17)13(14(10)18)15(12-2-1-9-21-12)20-7-5-19-6-8-20/h1-4,9,15,19H,5-8H2/t15-/m0/s1.
What are the key properties of 1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine?
1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-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-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine is sourced from PubChem (CID 171180326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).