2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride

C18H26ClF3N2O2 — CID 171172155

IUPAC2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
SMILESC=CCCCC[C@H](c1cc(OC(F)(F)F)ccc1O)N1CCNCC1.Cl
InChIInChI=1S/C18H25F3N2O2.ClH/c1-2-3-4-5-6-16(23-11-9-22-10-12-23)15-13-14(7-8-17(15)24)25-18(19,20)21;/h2,7-8,13,16,22,24H,1,3-6,9-12H2;1H/t16-;/m1./s1
InChIKeySUOKEYZUDMTTEX-PKLMIRHRSA-N
MW394.87 g/mol
LogP4.41
Rot. Bonds8

About 2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride

2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride (PubChem CID 171172155) has the molecular formula C18H26ClF3N2O2 and a molecular weight of 394.87 g/mol. Its IUPAC name is 2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
PubChem CID171172155
Molecular FormulaC18H26ClF3N2O2
Molecular Weight394.87 g/mol
Exact Mass394.16
IUPAC Name2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
SMILESC=CCCCC[C@H](c1cc(OC(F)(F)F)ccc1O)N1CCNCC1.Cl
InChIInChI=1S/C18H25F3N2O2.ClH/c1-2-3-4-5-6-16(23-11-9-22-10-12-23)15-13-14(7-8-17(15)24)25-18(19,20)21;/h2,7-8,13,16,22,24H,1,3-6,9-12H2;1H/t16-;/m1./s1
InChIKeySUOKEYZUDMTTEX-PKLMIRHRSA-N
XLogP4.41
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171280511
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride
CID 171172097
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol
CID 171182033
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine
CID 171172096
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171166664
2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol
CID 171280512
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171293130
4-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171275916
1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride
CID 171165756
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163200
2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride
CID 171168203
1-[(1R)-1-[4-(trifluoromethoxy)phenyl]pent-4-enyl]piperazine
CID 171291836

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride (CID 171172155) is 2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride is C=CCCCC[C@H](c1cc(OC(F)(F)F)ccc1O)N1CCNCC1.Cl.
What is the InChIKey of 2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The InChIKey is SUOKEYZUDMTTEX-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H25F3N2O2.ClH/c1-2-3-4-5-6-16(23-11-9-22-10-12-23)15-13-14(7-8-17(15)24)25-18(19,20)21;/h2,7-8,13,16,22,24H,1,3-6,9-12H2;1H/t16-;/m1./s1.
What are the key properties of 2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride?
2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride has a molecular weight of 394.87 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride is sourced from PubChem (CID 171172155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).