4-[4-[5-(2,6-difluorophenyl)pentyl]phenyl]piperidine;ethane;4-ethyl-1,2-dimethylbenzene

C34H47F2N — CID 143066560

IUPAC4-[4-[5-(2,6-difluorophenyl)pentyl]phenyl]piperidine;ethane;4-ethyl-1,2-dimethylbenzene
SMILESCC.CCc1ccc(C)c(C)c1.Fc1cccc(F)c1CCCCCc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C22H27F2N.C10H14.C2H6/c23-21-7-4-8-22(24)20(21)6-3-1-2-5-17-9-11-18(12-10-17)19-13-15-25-16-14-19;1-4-10-6-5-8(2)9(3)7-10;1-2/h4,7-12,19,25H,1-3,5-6,13-16H2;5-7H,4H2,1-3H3;1-2H3
InChIKeyYGFBZOGSANVQCZ-UHFFFAOYSA-N
MW507.75 g/mol
LogP9.28
Rot. Bonds8

About 4-[4-[5-(2,6-difluorophenyl)pentyl]phenyl]piperidine;ethane;4-ethyl-1,2-dimethylbenzene

4-[4-[5-(2,6-difluorophenyl)pentyl]phenyl]piperidine;ethane;4-ethyl-1,2-dimethylbenzene (PubChem CID 143066560) has the molecular formula C34H47F2N and a molecular weight of 507.75 g/mol. Its IUPAC name is 4-[4-[5-(2,6-difluorophenyl)pentyl]phenyl]piperidine;ethane;4-ethyl-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[4-[5-(2,6-difluorophenyl)pentyl]phenyl]piperidine;ethane;4-ethyl-1,2-dimethylbenzene
PubChem CID143066560
Molecular FormulaC34H47F2N
Molecular Weight507.75 g/mol
Exact Mass507.37
IUPAC Name4-[4-[5-(2,6-difluorophenyl)pentyl]phenyl]piperidine;ethane;4-ethyl-1,2-dimethylbenzene
SMILESCC.CCc1ccc(C)c(C)c1.Fc1cccc(F)c1CCCCCc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C22H27F2N.C10H14.C2H6/c23-21-7-4-8-22(24)20(21)6-3-1-2-5-17-9-11-18(12-10-17)19-13-15-25-16-14-19;1-4-10-6-5-8(2)9(3)7-10;1-2/h4,7-12,19,25H,1-3,5-6,13-16H2;5-7H,4H2,1-3H3;1-2H3
InChIKeyYGFBZOGSANVQCZ-UHFFFAOYSA-N
XLogP9.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.75
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2,6-difluorophenyl)pentyl]phenyl]piperidine;ethane;4-ethyl-1,2-dimethylbenzene?
The IUPAC name of 4-[4-[5-(2,6-difluorophenyl)pentyl]phenyl]piperidine;ethane;4-ethyl-1,2-dimethylbenzene (CID 143066560) is 4-[4-[5-(2,6-difluorophenyl)pentyl]phenyl]piperidine;ethane;4-ethyl-1,2-dimethylbenzene.
What is the SMILES notation for 4-[4-[5-(2,6-difluorophenyl)pentyl]phenyl]piperidine;ethane;4-ethyl-1,2-dimethylbenzene?
The canonical SMILES for 4-[4-[5-(2,6-difluorophenyl)pentyl]phenyl]piperidine;ethane;4-ethyl-1,2-dimethylbenzene is CC.CCc1ccc(C)c(C)c1.Fc1cccc(F)c1CCCCCc1ccc(C2CCNCC2)cc1.
What is the InChIKey of 4-[4-[5-(2,6-difluorophenyl)pentyl]phenyl]piperidine;ethane;4-ethyl-1,2-dimethylbenzene?
The InChIKey is YGFBZOGSANVQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N.C10H14.C2H6/c23-21-7-4-8-22(24)20(21)6-3-1-2-5-17-9-11-18(12-10-17)19-13-15-25-16-14-19;1-4-10-6-5-8(2)9(3)7-10;1-2/h4,7-12,19,25H,1-3,5-6,13-16H2;5-7H,4H2,1-3H3;1-2H3.
What are the key properties of 4-[4-[5-(2,6-difluorophenyl)pentyl]phenyl]piperidine;ethane;4-ethyl-1,2-dimethylbenzene?
4-[4-[5-(2,6-difluorophenyl)pentyl]phenyl]piperidine;ethane;4-ethyl-1,2-dimethylbenzene has a molecular weight of 507.75 g/mol, XLogP of 9.28, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(2,6-difluorophenyl)pentyl]phenyl]piperidine;ethane;4-ethyl-1,2-dimethylbenzene is sourced from PubChem (CID 143066560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).