1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine

C13H18ClFN2 — CID 96664875

IUPAC1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine
SMILESCC[C@@H](c1ccc(F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H18ClFN2/c1-2-13(17-7-5-16-6-8-17)10-3-4-12(15)11(14)9-10/h3-4,9,13,16H,2,5-8H2,1H3/t13-/m0/s1
InChIKeyRBDRPVKFGJVANI-ZDUSSCGKSA-N
MW256.75 g/mol
LogP2.84
Rot. Bonds3

About 1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine

1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine (PubChem CID 96664875) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine
PubChem CID96664875
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine
SMILESCC[C@@H](c1ccc(F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H18ClFN2/c1-2-13(17-7-5-16-6-8-17)10-3-4-12(15)11(14)9-10/h3-4,9,13,16H,2,5-8H2,1H3/t13-/m0/s1
InChIKeyRBDRPVKFGJVANI-ZDUSSCGKSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(3-chloro-4-fluorophenyl)butyl]piperazine;hydrochloride
CID 171168852
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274950
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine
CID 95454803
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride
CID 171280439
1-[(1S)-1-(3-chloro-4-fluorophenyl)-2-cyclopropylethyl]piperazine
CID 171163456
1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane
CID 3802587
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304375
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171168859
1-[1-(3-chloro-4-fluorophenyl)ethyl]piperazine
CID 61057488
1-[(1S)-1-(3-fluoro-4-methylphenyl)propyl]piperazine;dihydrochloride
CID 171277140
1-[(1R)-1-(4-bromo-3-fluorophenyl)propyl]piperazine
CID 171168921
1-[(1R)-1-(4-fluorophenyl)propyl]piperazine
CID 28798751

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine (CID 96664875) is 1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine is CC[C@@H](c1ccc(F)c(Cl)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine?
The InChIKey is RBDRPVKFGJVANI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-2-13(17-7-5-16-6-8-17)10-3-4-12(15)11(14)9-10/h3-4,9,13,16H,2,5-8H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine?
1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine has a molecular weight of 256.75 g/mol, XLogP of 2.84, 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-chloro-4-fluorophenyl)propyl]piperazine is sourced from PubChem (CID 96664875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).