2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one

C16H15F9N2O2 — CID 5075604

IUPAC2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C16H15F9N2O2/c1-29-11-5-3-2-4-10(11)26-6-8-27(9-7-26)12(28)13(17,18)14(19,20)15(21,22)16(23,24)25/h2-5H,6-9H2,1H3
InChIKeyKYLJGOSAMOUXSS-UHFFFAOYSA-N
MW438.29 g/mol
LogP3.81
Rot. Bonds5

About 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one

2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one (PubChem CID 5075604) has the molecular formula C16H15F9N2O2 and a molecular weight of 438.29 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one
PubChem CID5075604
Molecular FormulaC16H15F9N2O2
Molecular Weight438.29 g/mol
Exact Mass438.10
IUPAC Name2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C16H15F9N2O2/c1-29-11-5-3-2-4-10(11)26-6-8-27(9-7-26)12(28)13(17,18)14(19,20)15(21,22)16(23,24)25/h2-5H,6-9H2,1H3
InChIKeyKYLJGOSAMOUXSS-UHFFFAOYSA-N
XLogP3.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 53.81
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

2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone
CID 25140451
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108959153
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
2-fluoro-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 122157838
(2R)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15549623
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
(Z)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 46784567
4-(2-methoxyphenyl)-N-prop-1-en-2-ylpiperazine-1-carboxamide
CID 108910374
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one
CID 55515908
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate
CID 10949257

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one (CID 5075604) is 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one is COc1ccccc1N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one?
The InChIKey is KYLJGOSAMOUXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F9N2O2/c1-29-11-5-3-2-4-10(11)26-6-8-27(9-7-26)12(28)13(17,18)14(19,20)15(21,22)16(23,24)25/h2-5H,6-9H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one?
2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one has a molecular weight of 438.29 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 5075604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).