1-[(S)-(2-chloro-6-fluorophenyl)-cyclohexylmethyl]piperazine

C17H24ClFN2 — CID 171163179

IUPAC1-[(S)-(2-chloro-6-fluorophenyl)-cyclohexylmethyl]piperazine
SMILESFc1cccc(Cl)c1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H24ClFN2/c18-14-7-4-8-15(19)16(14)17(13-5-2-1-3-6-13)21-11-9-20-10-12-21/h4,7-8,13,17,20H,1-3,5-6,9-12H2/t17-/m0/s1
InChIKeyDPQUBVJXXNMNBM-KRWDZBQOSA-N
MW310.84 g/mol
LogP4.01
Rot. Bonds3

About 1-[(S)-(2-chloro-6-fluorophenyl)-cyclohexylmethyl]piperazine

1-[(S)-(2-chloro-6-fluorophenyl)-cyclohexylmethyl]piperazine (PubChem CID 171163179) has the molecular formula C17H24ClFN2 and a molecular weight of 310.84 g/mol. Its IUPAC name is 1-[(S)-(2-chloro-6-fluorophenyl)-cyclohexylmethyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(2-chloro-6-fluorophenyl)-cyclohexylmethyl]piperazine
PubChem CID171163179
Molecular FormulaC17H24ClFN2
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC Name1-[(S)-(2-chloro-6-fluorophenyl)-cyclohexylmethyl]piperazine
SMILESFc1cccc(Cl)c1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H24ClFN2/c18-14-7-4-8-15(19)16(14)17(13-5-2-1-3-6-13)21-11-9-20-10-12-21/h4,7-8,13,17,20H,1-3,5-6,9-12H2/t17-/m0/s1
InChIKeyDPQUBVJXXNMNBM-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-[(S)-cyclobutyl-(2,6-difluorophenyl)methyl]piperazine
CID 171179290
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclohexylmethyl]piperazine
CID 171171500
1-[(S)-(2-chloro-6-methylphenyl)-cyclopentylmethyl]piperazine
CID 171280833
1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride
CID 171167632
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171299570
1-[(R)-(2-chloro-6-methylphenyl)-cyclobutylmethyl]piperazine
CID 171293453
1-[(S)-(2-chloro-3,6-difluorophenyl)-cyclobutylmethyl]piperazine
CID 171180450
1-[(S)-cyclohexyl-(2,3,6-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171164678
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171299571
1-[(R)-cyclopentyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171170017
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171176993
1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171180317

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-chloro-6-fluorophenyl)-cyclohexylmethyl]piperazine?
The IUPAC name of 1-[(S)-(2-chloro-6-fluorophenyl)-cyclohexylmethyl]piperazine (CID 171163179) is 1-[(S)-(2-chloro-6-fluorophenyl)-cyclohexylmethyl]piperazine.
What is the SMILES notation for 1-[(S)-(2-chloro-6-fluorophenyl)-cyclohexylmethyl]piperazine?
The canonical SMILES for 1-[(S)-(2-chloro-6-fluorophenyl)-cyclohexylmethyl]piperazine is Fc1cccc(Cl)c1[C@H](C1CCCCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(2-chloro-6-fluorophenyl)-cyclohexylmethyl]piperazine?
The InChIKey is DPQUBVJXXNMNBM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24ClFN2/c18-14-7-4-8-15(19)16(14)17(13-5-2-1-3-6-13)21-11-9-20-10-12-21/h4,7-8,13,17,20H,1-3,5-6,9-12H2/t17-/m0/s1.
What are the key properties of 1-[(S)-(2-chloro-6-fluorophenyl)-cyclohexylmethyl]piperazine?
1-[(S)-(2-chloro-6-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-6-fluorophenyl)-cyclohexylmethyl]piperazine is sourced from PubChem (CID 171163179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).