1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride

C18H25Cl2F3N2 — CID 171171571

IUPAC1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1.Cl
InChIInChI=1S/C18H24ClF3N2.ClH/c1-2-3-4-5-9-16(24-12-10-23-11-13-24)14-7-6-8-15(17(14)19)18(20,21)22;/h2,6-8,16,23H,1,3-5,9-13H2;1H/t16-;/m1./s1
InChIKeyHWPWBVLZAXMCCS-PKLMIRHRSA-N
MW397.31 g/mol
LogP5.47
Rot. Bonds7

About 1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride

1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride (PubChem CID 171171571) has the molecular formula C18H25Cl2F3N2 and a molecular weight of 397.31 g/mol. Its IUPAC name is 1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride
PubChem CID171171571
Molecular FormulaC18H25Cl2F3N2
Molecular Weight397.31 g/mol
Exact Mass396.13
IUPAC Name1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1.Cl
InChIInChI=1S/C18H24ClF3N2.ClH/c1-2-3-4-5-9-16(24-12-10-23-11-13-24)14-7-6-8-15(17(14)19)18(20,21)22;/h2,6-8,16,23H,1,3-5,9-13H2;1H/t16-;/m1./s1
InChIKeyHWPWBVLZAXMCCS-PKLMIRHRSA-N
XLogP5.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.31
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171292685
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302895
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171171554
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171166366
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166305
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171292669
1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171166007
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171166735
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171550
2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol
CID 171162781
1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163168
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170282

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride (CID 171171571) is 1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride is C=CCCCC[C@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride?
The InChIKey is HWPWBVLZAXMCCS-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H24ClF3N2.ClH/c1-2-3-4-5-9-16(24-12-10-23-11-13-24)14-7-6-8-15(17(14)19)18(20,21)22;/h2,6-8,16,23H,1,3-5,9-13H2;1H/t16-;/m1./s1.
What are the key properties of 1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride?
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride has a molecular weight of 397.31 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171171571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).