5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C18H30Cl2F3N3O — CID 171302291

IUPAC5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCN(CC)c1ccc([C@H](CCC(F)(F)F)N2CCNCC2)c(O)c1.Cl.Cl
InChIInChI=1S/C18H28F3N3O.2ClH/c1-3-23(4-2)14-5-6-15(17(25)13-14)16(7-8-18(19,20)21)24-11-9-22-10-12-24;;/h5-6,13,16,22,25H,3-4,7-12H2,1-2H3;2*1H/t16-;;/m0../s1
InChIKeyKHXFGAAJOLUSHL-SQKCAUCHSA-N
MW432.36 g/mol
LogP4.37
Rot. Bonds7

About 5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride

5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171302291) has the molecular formula C18H30Cl2F3N3O and a molecular weight of 432.36 g/mol. Its IUPAC name is 5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171302291
Molecular FormulaC18H30Cl2F3N3O
Molecular Weight432.36 g/mol
Exact Mass431.17
IUPAC Name5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCN(CC)c1ccc([C@H](CCC(F)(F)F)N2CCNCC2)c(O)c1.Cl.Cl
InChIInChI=1S/C18H28F3N3O.2ClH/c1-3-23(4-2)14-5-6-15(17(25)13-14)16(7-8-18(19,20)21)24-11-9-22-10-12-24;;/h5-6,13,16,22,25H,3-4,7-12H2,1-2H3;2*1H/t16-;;/m0../s1
InChIKeyKHXFGAAJOLUSHL-SQKCAUCHSA-N
XLogP4.37
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310598
5-(diethylamino)-2-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307249
5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171308548
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride
CID 171272322
5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171164499
5-(diethylamino)-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171284953
2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168760
5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171272314
3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline
CID 171304008
N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline
CID 171302840
5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284943
4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride
CID 171308726

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171302291) is 5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CCN(CC)c1ccc([C@H](CCC(F)(F)F)N2CCNCC2)c(O)c1.Cl.Cl.
What is the InChIKey of 5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is KHXFGAAJOLUSHL-SQKCAUCHSA-N. The full InChI is InChI=1S/C18H28F3N3O.2ClH/c1-3-23(4-2)14-5-6-15(17(25)13-14)16(7-8-18(19,20)21)24-11-9-22-10-12-24;;/h5-6,13,16,22,25H,3-4,7-12H2,1-2H3;2*1H/t16-;;/m0../s1.
What are the key properties of 5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 432.36 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171302291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).