1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine

C17H24ClFN2 — CID 171164424

IUPAC1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine
SMILESFc1ccc([C@H](C2CCCCC2)N2CCNCC2)c(Cl)c1
InChIInChI=1S/C17H24ClFN2/c18-16-12-14(19)6-7-15(16)17(13-4-2-1-3-5-13)21-10-8-20-9-11-21/h6-7,12-13,17,20H,1-5,8-11H2/t17-/m0/s1
InChIKeyYTHYMZARDNEMPI-KRWDZBQOSA-N
MW310.84 g/mol
LogP4.01
Rot. Bonds3

About 1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine

1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine (PubChem CID 171164424) has the molecular formula C17H24ClFN2 and a molecular weight of 310.84 g/mol. Its IUPAC name is 1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine
PubChem CID171164424
Molecular FormulaC17H24ClFN2
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC Name1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine
SMILESFc1ccc([C@H](C2CCCCC2)N2CCNCC2)c(Cl)c1
InChIInChI=1S/C17H24ClFN2/c18-16-12-14(19)6-7-15(16)17(13-4-2-1-3-5-13)21-10-8-20-9-11-21/h6-7,12-13,17,20H,1-5,8-11H2/t17-/m0/s1
InChIKeyYTHYMZARDNEMPI-KRWDZBQOSA-N
XLogP4.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(R)-(2-chloro-4-fluorophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171289649
1-[(S)-(2-chloro-5-fluorophenyl)-cyclohexylmethyl]piperazine
CID 171164473
1-[(S)-(2-chloro-5-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171164593
1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
CID 171163412
1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171163387
1-[(R)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171168923
1-[cyclobutyl-(2,4-difluorophenyl)methyl]piperazine
CID 82304452
1-[(R)-(4-chloro-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171288703
1-[(R)-(2-bromo-5-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171288497
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol;hydrochloride
CID 171168246
1-[(S)-cyclopentyl-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 171166055
1-[(S)-(5-chloro-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171275461

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine?
The IUPAC name of 1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine (CID 171164424) is 1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine.
What is the SMILES notation for 1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine?
The canonical SMILES for 1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine is Fc1ccc([C@H](C2CCCCC2)N2CCNCC2)c(Cl)c1.
What is the InChIKey of 1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine?
The InChIKey is YTHYMZARDNEMPI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24ClFN2/c18-16-12-14(19)6-7-15(16)17(13-4-2-1-3-5-13)21-10-8-20-9-11-21/h6-7,12-13,17,20H,1-5,8-11H2/t17-/m0/s1.
What are the key properties of 1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine?
1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine has a molecular weight of 310.84 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine is sourced from PubChem (CID 171164424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).