1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one

C17H15ClF10N2O — CID 5085640

IUPAC1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one
SMILESO=C(N1CCN(Cc2ccccc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C17H15ClF10N2O/c18-17(27,28)16(25,26)15(23,24)14(21,22)13(19,20)12(31)30-8-6-29(7-9-30)10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyBVRVCXLOBKDDCC-UHFFFAOYSA-N
MW488.75 g/mol
LogP4.70
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one

1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one (PubChem CID 5085640) has the molecular formula C17H15ClF10N2O and a molecular weight of 488.75 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one
PubChem CID5085640
Molecular FormulaC17H15ClF10N2O
Molecular Weight488.75 g/mol
Exact Mass488.07
IUPAC Name1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one
SMILESO=C(N1CCN(Cc2ccccc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C17H15ClF10N2O/c18-17(27,28)16(25,26)15(23,24)14(21,22)13(19,20)12(31)30-8-6-29(7-9-30)10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyBVRVCXLOBKDDCC-UHFFFAOYSA-N
XLogP4.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.75
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one with MolForge

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 3089162
1-(4-benzylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
CID 3437992
1-(4-benzyl-1,4-diazepan-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 10568410
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]nonan-1-one
CID 4588699
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19323616
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
(E)-1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxy-5-phenylpent-4-en-1-one
CID 11292106
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one (CID 5085640) is 1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one is O=C(N1CCN(Cc2ccccc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one?
The InChIKey is BVRVCXLOBKDDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF10N2O/c18-17(27,28)16(25,26)15(23,24)14(21,22)13(19,20)12(31)30-8-6-29(7-9-30)10-11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one?
1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one has a molecular weight of 488.75 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one is sourced from PubChem (CID 5085640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).