1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine

C12H15ClF2N2 — CID 171165963

IUPAC1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine
SMILESC[C@@H](c1c(F)ccc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C12H15ClF2N2/c1-8(17-6-4-16-5-7-17)11-10(14)3-2-9(13)12(11)15/h2-3,8,16H,4-7H2,1H3/t8-/m0/s1
InChIKeySYIJBPXJBKKBIV-QMMMGPOBSA-N
MW260.71 g/mol
LogP2.58
Rot. Bonds2

About 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine

1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine (PubChem CID 171165963) has the molecular formula C12H15ClF2N2 and a molecular weight of 260.71 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine
PubChem CID171165963
Molecular FormulaC12H15ClF2N2
Molecular Weight260.71 g/mol
Exact Mass260.09
IUPAC Name1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine
SMILESC[C@@H](c1c(F)ccc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C12H15ClF2N2/c1-8(17-6-4-16-5-7-17)11-10(14)3-2-9(13)12(11)15/h2-3,8,16H,4-7H2,1H3/t8-/m0/s1
InChIKeySYIJBPXJBKKBIV-QMMMGPOBSA-N
XLogP2.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.71
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine
CID 171169947
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride
CID 171292637
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine
CID 171169983
1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171163132
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182025
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)ethyl]piperazine
CID 171171913
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171292460
3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300074
1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171180326
1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine
CID 171294593
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171166094
1-[1-(3-chloro-4-fluorophenyl)ethyl]piperazine
CID 61057488

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine (CID 171165963) is 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine is C[C@@H](c1c(F)ccc(Cl)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine?
The InChIKey is SYIJBPXJBKKBIV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15ClF2N2/c1-8(17-6-4-16-5-7-17)11-10(14)3-2-9(13)12(11)15/h2-3,8,16H,4-7H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine?
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine has a molecular weight of 260.71 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine is sourced from PubChem (CID 171165963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).