1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride

C17H24ClF3N2 — CID 171164946

IUPAC1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride
SMILESCl.Fc1ccc([C@H](C2CCCCC2)N2CCNCC2)c(F)c1F
InChIInChI=1S/C17H23F3N2.ClH/c18-14-7-6-13(15(19)16(14)20)17(12-4-2-1-3-5-12)22-10-8-21-9-11-22;/h6-7,12,17,21H,1-5,8-11H2;1H/t17-;/m0./s1
InChIKeyJIDHGIHMFHVEMC-LMOVPXPDSA-N
MW348.84 g/mol
LogP4.05
Rot. Bonds3

About 1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride

1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride (PubChem CID 171164946) has the molecular formula C17H24ClF3N2 and a molecular weight of 348.84 g/mol. Its IUPAC name is 1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride
PubChem CID171164946
Molecular FormulaC17H24ClF3N2
Molecular Weight348.84 g/mol
Exact Mass348.16
IUPAC Name1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride
SMILESCl.Fc1ccc([C@H](C2CCCCC2)N2CCNCC2)c(F)c1F
InChIInChI=1S/C17H23F3N2.ClH/c18-14-7-6-13(15(19)16(14)20)17(12-4-2-1-3-5-12)22-10-8-21-9-11-22;/h6-7,12,17,21H,1-5,8-11H2;1H/t17-;/m0./s1
InChIKeyJIDHGIHMFHVEMC-LMOVPXPDSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-cyclopentyl-(2,3,4-trifluorophenyl)methyl]piperazine
CID 171164909
1-[(S)-cyclobutyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171179692
1-[(R)-cyclopropyl-(2,3,4-trifluorophenyl)methyl]piperazine;dihydrochloride
CID 171290613
1-[(S)-cyclohexyl-(2,3,6-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171164678
1-[(R)-(4-chloro-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171288703
6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride
CID 171297572
1-[(R)-cyclobutyl-(2,3-difluorophenyl)methyl]piperazine;hydrochloride
CID 171175923
1-[(S)-(5-chloro-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171275461
1-[(R)-cyclopentyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171170017
1-[(R)-(3-bromo-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171289324
1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride
CID 171284076
1-[(R)-cyclohexyl-(2-fluoro-5-methylphenyl)methyl]piperazine;hydrochloride
CID 171169463

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride (CID 171164946) is 1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride is Cl.Fc1ccc([C@H](C2CCCCC2)N2CCNCC2)c(F)c1F.
What is the InChIKey of 1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride?
The InChIKey is JIDHGIHMFHVEMC-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H23F3N2.ClH/c18-14-7-6-13(15(19)16(14)20)17(12-4-2-1-3-5-12)22-10-8-21-9-11-22;/h6-7,12,17,21H,1-5,8-11H2;1H/t17-;/m0./s1.
What are the key properties of 1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride?
1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride has a molecular weight of 348.84 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 171164946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).