1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine

C13H17Cl2FN2 — CID 171167529

IUPAC1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine
SMILESCC[C@@H](c1c(Cl)ccc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C13H17Cl2FN2/c1-2-11(18-7-5-17-6-8-18)12-9(14)3-4-10(15)13(12)16/h3-4,11,17H,2,5-8H2,1H3/t11-/m0/s1
InChIKeyPTEGXWSTOGGKCD-NSHDSACASA-N
MW291.20 g/mol
LogP3.49
Rot. Bonds3

About 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine

1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine (PubChem CID 171167529) has the molecular formula C13H17Cl2FN2 and a molecular weight of 291.20 g/mol. Its IUPAC name is 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine
PubChem CID171167529
Molecular FormulaC13H17Cl2FN2
Molecular Weight291.20 g/mol
Exact Mass290.08
IUPAC Name1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine
SMILESCC[C@@H](c1c(Cl)ccc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C13H17Cl2FN2/c1-2-11(18-7-5-17-6-8-18)12-9(14)3-4-10(15)13(12)16/h3-4,11,17H,2,5-8H2,1H3/t11-/m0/s1
InChIKeyPTEGXWSTOGGKCD-NSHDSACASA-N
XLogP3.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine;hydrochloride
CID 171167530
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171296409
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171181398
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171296413
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296396
1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171283788
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182025
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)propyl]piperazine
CID 171171548
1-[(1R)-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172241
6-bromo-3-chloro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171299916
1-[(1R)-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290288
6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171297438

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine (CID 171167529) is 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine is CC[C@@H](c1c(Cl)ccc(Cl)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine?
The InChIKey is PTEGXWSTOGGKCD-NSHDSACASA-N. The full InChI is InChI=1S/C13H17Cl2FN2/c1-2-11(18-7-5-17-6-8-18)12-9(14)3-4-10(15)13(12)16/h3-4,11,17H,2,5-8H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine?
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine has a molecular weight of 291.20 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine is sourced from PubChem (CID 171167529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).