1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

C21H33F3N2O2 — CID 110181730

IUPAC1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESCCCCCCCOCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H33F3N2O2/c1-2-3-4-5-6-14-28-17-20(27)16-25-10-12-26(13-11-25)19-9-7-8-18(15-19)21(22,23)24/h7-9,15,20,27H,2-6,10-14,16-17H2,1H3
InChIKeyLZJKDIFNLAMGOF-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.18
Rot. Bonds11

About 1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 110181730) has the molecular formula C21H33F3N2O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
PubChem CID110181730
Molecular FormulaC21H33F3N2O2
Molecular Weight402.50 g/mol
Exact Mass402.25
IUPAC Name1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESCCCCCCCOCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H33F3N2O2/c1-2-3-4-5-6-14-28-17-20(27)16-25-10-12-26(13-11-25)19-9-7-8-18(15-19)21(22,23)24/h7-9,15,20,27H,2-6,10-14,16-17H2,1H3
InChIKeyLZJKDIFNLAMGOF-UHFFFAOYSA-N
XLogP4.18
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18865075
(2S)-1-cyclopentyloxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 42588080
1-(2-phenylpropoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18884587
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 98768954
1-(1-phenylpropoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18807491
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-[(2-chlorophenyl)methoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 55346466
(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
CID 34064926
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 34064800
1-butoxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 3667051
(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 100881075
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124759330

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (CID 110181730) is 1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is CCCCCCCOCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is LZJKDIFNLAMGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N2O2/c1-2-3-4-5-6-14-28-17-20(27)16-25-10-12-26(13-11-25)19-9-7-8-18(15-19)21(22,23)24/h7-9,15,20,27H,2-6,10-14,16-17H2,1H3.
What are the key properties of 1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 402.50 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 110181730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).