1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride

C17H24ClF3N2 — CID 171170272

IUPAC1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@H](c1ccc(F)c(F)c1F)N1CCNCC1.Cl
InChIInChI=1S/C17H23F3N2.ClH/c1-2-3-4-5-6-15(22-11-9-21-10-12-22)13-7-8-14(18)17(20)16(13)19;/h2,7-8,15,21H,1,3-6,9-12H2;1H/t15-;/m1./s1
InChIKeyNRSAXVCTSKOUKR-XFULWGLBSA-N
MW348.84 g/mol
LogP4.22
Rot. Bonds7

About 1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride

1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride (PubChem CID 171170272) has the molecular formula C17H24ClF3N2 and a molecular weight of 348.84 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride
PubChem CID171170272
Molecular FormulaC17H24ClF3N2
Molecular Weight348.84 g/mol
Exact Mass348.16
IUPAC Name1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@H](c1ccc(F)c(F)c1F)N1CCNCC1.Cl
InChIInChI=1S/C17H23F3N2.ClH/c1-2-3-4-5-6-15(22-11-9-21-10-12-22)13-7-8-14(18)17(20)16(13)19;/h2,7-8,15,21H,1,3-6,9-12H2;1H/t15-;/m1./s1
InChIKeyNRSAXVCTSKOUKR-XFULWGLBSA-N
XLogP4.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163200
1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163238
1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine
CID 171170071
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170282
1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171166846
1-[(1R)-2-fluoro-1-(2,3,4-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277985
2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol
CID 171162781
1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171164195
1-[(1S)-1-(2,3-difluorophenyl)pent-4-enyl]piperazine
CID 171276987
1-[(1R)-1-(2,3-difluorophenyl)pent-4-enyl]piperazine
CID 171289612
1-[(1R)-1-(4-fluorophenyl)hept-6-enyl]piperazine
CID 171168284
1-[(1R)-1-(2,3,4-trifluorophenyl)butyl]piperazine
CID 171170223

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride (CID 171170272) is 1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride is C=CCCCC[C@H](c1ccc(F)c(F)c1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride?
The InChIKey is NRSAXVCTSKOUKR-XFULWGLBSA-N. The full InChI is InChI=1S/C17H23F3N2.ClH/c1-2-3-4-5-6-15(22-11-9-21-10-12-22)13-7-8-14(18)17(20)16(13)19;/h2,7-8,15,21H,1,3-6,9-12H2;1H/t15-;/m1./s1.
What are the key properties of 1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride?
1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride has a molecular weight of 348.84 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171170272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).