(2S)-2,3,3,3-tetrafluoro-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-one

C16H12F12N2O2 — CID 92905725

IUPAC(2S)-2,3,3,3-tetrafluoro-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-one
SMILESO=C(N1CCN(c2ccc(F)cc2)CC1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H12F12N2O2/c17-9-1-3-10(4-2-9)29-5-7-30(8-6-29)11(31)12(18,14(21,22)23)32-16(27,28)13(19,20)15(24,25)26/h1-4H,5-8H2/t12-/m1/s1
InChIKeyZCFZMWAVLUHMPN-GFCCVEGCSA-N
MW492.26 g/mol
LogP4.51
Rot. Bonds5

About (2S)-2,3,3,3-tetrafluoro-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-one

(2S)-2,3,3,3-tetrafluoro-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-one (PubChem CID 92905725) has the molecular formula C16H12F12N2O2 and a molecular weight of 492.26 g/mol. Its IUPAC name is (2S)-2,3,3,3-tetrafluoro-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-2,3,3,3-tetrafluoro-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-one
PubChem CID92905725
Molecular FormulaC16H12F12N2O2
Molecular Weight492.26 g/mol
Exact Mass492.07
IUPAC Name(2S)-2,3,3,3-tetrafluoro-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-one
SMILESO=C(N1CCN(c2ccc(F)cc2)CC1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H12F12N2O2/c17-9-1-3-10(4-2-9)29-5-7-30(8-6-29)11(31)12(18,14(21,22)23)32-16(27,28)13(19,20)15(24,25)26/h1-4H,5-8H2/t12-/m1/s1
InChIKeyZCFZMWAVLUHMPN-GFCCVEGCSA-N
XLogP4.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.26
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
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CID 4065840
2-amino-2-cyclopropyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 60867515
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 87029924
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
CID 113198059
N-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide
CID 108964923
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
2-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 113197527
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-propan-2-ylpropanamide
CID 108957222
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
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CID 71791623

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,3,3-tetrafluoro-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-one?
The IUPAC name of (2S)-2,3,3,3-tetrafluoro-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-one (CID 92905725) is (2S)-2,3,3,3-tetrafluoro-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-one.
What is the SMILES notation for (2S)-2,3,3,3-tetrafluoro-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-one?
The canonical SMILES for (2S)-2,3,3,3-tetrafluoro-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-one is O=C(N1CCN(c2ccc(F)cc2)CC1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2S)-2,3,3,3-tetrafluoro-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-one?
The InChIKey is ZCFZMWAVLUHMPN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H12F12N2O2/c17-9-1-3-10(4-2-9)29-5-7-30(8-6-29)11(31)12(18,14(21,22)23)32-16(27,28)13(19,20)15(24,25)26/h1-4H,5-8H2/t12-/m1/s1.
What are the key properties of (2S)-2,3,3,3-tetrafluoro-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-one?
(2S)-2,3,3,3-tetrafluoro-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-one has a molecular weight of 492.26 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,3,3-tetrafluoro-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-one is sourced from PubChem (CID 92905725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).