1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride

C18H26Cl3F3N2 — CID 171283543

IUPAC1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1cc(Cl)cc([C@H](C2CCCCC2)N2CCNCC2)c1
InChIInChI=1S/C18H24ClF3N2.2ClH/c19-16-11-14(10-15(12-16)18(20,21)22)17(13-4-2-1-3-5-13)24-8-6-23-7-9-24;;/h10-13,17,23H,1-9H2;2*1H/t17-;;/m0../s1
InChIKeySSVDHKHAZVPEOC-RMRYJAPISA-N
MW433.77 g/mol
LogP5.73
Rot. Bonds3

About 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride

1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride (PubChem CID 171283543) has the molecular formula C18H26Cl3F3N2 and a molecular weight of 433.77 g/mol. Its IUPAC name is 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
PubChem CID171283543
Molecular FormulaC18H26Cl3F3N2
Molecular Weight433.77 g/mol
Exact Mass432.11
IUPAC Name1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1cc(Cl)cc([C@H](C2CCCCC2)N2CCNCC2)c1
InChIInChI=1S/C18H24ClF3N2.2ClH/c19-16-11-14(10-15(12-16)18(20,21)22)17(13-4-2-1-3-5-13)24-8-6-23-7-9-24;;/h10-13,17,23H,1-9H2;2*1H/t17-;;/m0../s1
InChIKeySSVDHKHAZVPEOC-RMRYJAPISA-N
XLogP5.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.77
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride
CID 171162869
1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171296165
1-[(R)-(3-chloro-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171289950
1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171166217
1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171167520
1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171179871
1-[(R)-[2-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171171751
1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171178431
1-[(S)-(3-chloro-5-fluorophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171277324
1-[(S)-(4-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171281574
1-[(R)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine
CID 171171472
1-[(R)-[2-chloro-5-(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;dihydrochloride
CID 171292778

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride (CID 171283543) is 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)c1cc(Cl)cc([C@H](C2CCCCC2)N2CCNCC2)c1.
What is the InChIKey of 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride?
The InChIKey is SSVDHKHAZVPEOC-RMRYJAPISA-N. The full InChI is InChI=1S/C18H24ClF3N2.2ClH/c19-16-11-14(10-15(12-16)18(20,21)22)17(13-4-2-1-3-5-13)24-8-6-23-7-9-24;;/h10-13,17,23H,1-9H2;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride?
1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride has a molecular weight of 433.77 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171283543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).