1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine

C19H24F6N2 — CID 171166007

IUPAC1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine
SMILESC=CCCCC[C@@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C19H24F6N2/c1-2-3-4-5-6-17(27-11-9-26-10-12-27)15-13-14(18(20,21)22)7-8-16(15)19(23,24)25/h2,7-8,13,17,26H,1,3-6,9-12H2/t17-/m0/s1
InChIKeyQXZRESBAOMCXIF-KRWDZBQOSA-N
MW394.40 g/mol
LogP5.42
Rot. Bonds7

About 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine

1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine (PubChem CID 171166007) has the molecular formula C19H24F6N2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine
PubChem CID171166007
Molecular FormulaC19H24F6N2
Molecular Weight394.40 g/mol
Exact Mass394.18
IUPAC Name1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine
SMILESC=CCCCC[C@@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C19H24F6N2/c1-2-3-4-5-6-17(27-11-9-26-10-12-27)15-13-14(18(20,21)22)7-8-16(15)19(23,24)25/h2,7-8,13,17,26H,1,3-6,9-12H2/t17-/m0/s1
InChIKeyQXZRESBAOMCXIF-KRWDZBQOSA-N
XLogP5.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.40
LogP ≤ 55.42
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-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171166735
1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182011
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171278983
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride
CID 171171571
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171169252
(2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171173861
1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172090
1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine
CID 171170071
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171165215
1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170272
1-[(1R)-1-(4-fluorophenyl)hept-6-enyl]piperazine
CID 171168284
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171279959

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine (CID 171166007) is 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine is C=CCCCC[C@@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine?
The InChIKey is QXZRESBAOMCXIF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24F6N2/c1-2-3-4-5-6-17(27-11-9-26-10-12-27)15-13-14(18(20,21)22)7-8-16(15)19(23,24)25/h2,7-8,13,17,26H,1,3-6,9-12H2/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine?
1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine has a molecular weight of 394.40 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine is sourced from PubChem (CID 171166007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).