1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate

C14H14F6N2O2S — CID 123834989

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Sc2ccccc2)CC1
InChIInChI=1S/C14H14F6N2O2S/c15-13(16,17)11(14(18,19)20)24-12(23)21-6-8-22(9-7-21)25-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyHRHOHYMKGRQJGM-UHFFFAOYSA-N
MW388.33 g/mol
LogP3.94
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate (PubChem CID 123834989) has the molecular formula C14H14F6N2O2S and a molecular weight of 388.33 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate
PubChem CID123834989
Molecular FormulaC14H14F6N2O2S
Molecular Weight388.33 g/mol
Exact Mass388.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Sc2ccccc2)CC1
InChIInChI=1S/C14H14F6N2O2S/c15-13(16,17)11(14(18,19)20)24-12(23)21-6-8-22(9-7-21)25-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyHRHOHYMKGRQJGM-UHFFFAOYSA-N
XLogP3.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate
CID 123818864
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate
CID 118098575
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931
(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate
CID 123541452
1,1,1,3,3,3-hexafluoropropan-2-yl 2-benzyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 166650238
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate
CID 89480812
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate
CID 71656799
trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide
CID 140741496
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate
CID 151837035
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate
CID 89480970
7-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 151741390

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate (CID 123834989) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Sc2ccccc2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate?
The InChIKey is HRHOHYMKGRQJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N2O2S/c15-13(16,17)11(14(18,19)20)24-12(23)21-6-8-22(9-7-21)25-10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate has a molecular weight of 388.33 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate is sourced from PubChem (CID 123834989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).