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

C31H53F3N2O2 — CID 13037796

IUPAC1-hexadecoxy-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-ol
SMILESCCCCCCCCCCCCCCCCOCC(O)CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H53F3N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-38-27-30(37)26-36-21-19-35(20-22-36)25-28-17-16-18-29(24-28)31(32,33)34/h16-18,24,30,37H,2-15,19-23,25-27H2,1H3
InChIKeyATLHTYMABHYTOO-UHFFFAOYSA-N
MW542.77 g/mol
LogP7.68
Rot. Bonds21

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

1-hexadecoxy-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-ol (PubChem CID 13037796) has the molecular formula C31H53F3N2O2 and a molecular weight of 542.77 g/mol. Its IUPAC name is 1-hexadecoxy-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-hexadecoxy-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-ol
PubChem CID13037796
Molecular FormulaC31H53F3N2O2
Molecular Weight542.77 g/mol
Exact Mass542.41
IUPAC Name1-hexadecoxy-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-ol
SMILESCCCCCCCCCCCCCCCCOCC(O)CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H53F3N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-38-27-30(37)26-36-21-19-35(20-22-36)25-28-17-16-18-29(24-28)31(32,33)34/h16-18,24,30,37H,2-15,19-23,25-27H2,1H3
InChIKeyATLHTYMABHYTOO-UHFFFAOYSA-N
XLogP7.68
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 57.68
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-[Benzyl(2-hydroxyethyl)amino]-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 70331967
1-(4-Benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride
CID 12006242
CID 11958898
CID 11958898
1-(4-Benzyl-1-piperazinyl)-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol dihydrochloride
CID 11958907
1-[4-(Diphenylmethyl)-1-piperazinyl]-3-isopropoxy-2-propanol dihydrochloride
CID 16189400
(5S,6S)-8-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110156761
1-(4-Benzyl-1-piperazinyl)-3-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-propanol dihydrochloride
CID 2867090
1-(4-Benzylpiperazin-1-yl)-3-((2-isopropyl-5-methylcyclohexyl)oxy)propan-2-ol dihydrochloride
CID 2867089
1-(4-Benzylpiperazin-1-yl)-3-isopropoxypropan-2-ol dihydrochloride
CID 2938408
3-(4-Benzyl-1-piperazinyl)-1-(1-ethynylcyclohexyloxy)-2-propanol
CID 16876962
1-((3r,5r,7r)-Adamantan-1-ylmethoxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol dihydrochloride
CID 18593203
1-(4-Benzylpiperazin-1-yl)-3-((2-methylbut-3-en-2-yl)oxy)propan-2-ol
CID 44117080

Frequently Asked Questions

What is the IUPAC name of 1-hexadecoxy-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-hexadecoxy-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-ol (CID 13037796) is 1-hexadecoxy-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-hexadecoxy-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-hexadecoxy-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-ol is CCCCCCCCCCCCCCCCOCC(O)CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-hexadecoxy-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-ol?
The InChIKey is ATLHTYMABHYTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53F3N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-38-27-30(37)26-36-21-19-35(20-22-36)25-28-17-16-18-29(24-28)31(32,33)34/h16-18,24,30,37H,2-15,19-23,25-27H2,1H3.
What are the key properties of 1-hexadecoxy-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-ol?
1-hexadecoxy-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 542.77 g/mol, XLogP of 7.68, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecoxy-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 13037796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).