1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride

C16H22Cl3FN2 — CID 171167632

IUPAC1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(Cl)c(Cl)c1[C@H](C1CCCC1)N1CCNCC1
InChIInChI=1S/C16H21Cl2FN2.ClH/c17-12-5-6-13(19)14(15(12)18)16(11-3-1-2-4-11)21-9-7-20-8-10-21;/h5-6,11,16,20H,1-4,7-10H2;1H/t16-;/m0./s1
InChIKeyGXCBQMITACXWHM-NTISSMGPSA-N
MW367.72 g/mol
LogP4.69
Rot. Bonds3

About 1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride

1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride (PubChem CID 171167632) has the molecular formula C16H22Cl3FN2 and a molecular weight of 367.72 g/mol. Its IUPAC name is 1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride
PubChem CID171167632
Molecular FormulaC16H22Cl3FN2
Molecular Weight367.72 g/mol
Exact Mass366.08
IUPAC Name1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(Cl)c(Cl)c1[C@H](C1CCCC1)N1CCNCC1
InChIInChI=1S/C16H21Cl2FN2.ClH/c17-12-5-6-13(19)14(15(12)18)16(11-3-1-2-4-11)21-9-7-20-8-10-21;/h5-6,11,16,20H,1-4,7-10H2;1H/t16-;/m0./s1
InChIKeyGXCBQMITACXWHM-NTISSMGPSA-N
XLogP4.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.72
LogP ≤ 54.69
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-[(S)-(2-chloro-3,6-difluorophenyl)-cyclobutylmethyl]piperazine
CID 171180450
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171299571
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclohexylmethyl]piperazine
CID 171171500
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171176993
1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171180317
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171299570
1-[(R)-(2-chloro-6-fluoro-3-methylphenyl)-cyclopentylmethyl]piperazine
CID 171171851
1-[(S)-cyclohexyl-(2,3,6-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171164678
1-[(R)-cyclopentyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171170017
1-[(S)-(2-chloro-6-fluorophenyl)-cyclohexylmethyl]piperazine
CID 171163179
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride
CID 171300095
1-[(S)-(4-chloro-2,6-difluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
CID 171166960

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride (CID 171167632) is 1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride is Cl.Fc1ccc(Cl)c(Cl)c1[C@H](C1CCCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride?
The InChIKey is GXCBQMITACXWHM-NTISSMGPSA-N. The full InChI is InChI=1S/C16H21Cl2FN2.ClH/c17-12-5-6-13(19)14(15(12)18)16(11-3-1-2-4-11)21-9-7-20-8-10-21;/h5-6,11,16,20H,1-4,7-10H2;1H/t16-;/m0./s1.
What are the key properties of 1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride?
1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride has a molecular weight of 367.72 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 171167632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).