5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide

C22H26ClF2NO2 — CID 159598706

IUPAC5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide
SMILESCN(C)C(=O)CCCC(F)(F)c1cccc(OCCCc2cccc(Cl)c2)c1
InChIInChI=1S/C22H26ClF2NO2/c1-26(2)21(27)12-5-13-22(24,25)18-9-4-11-20(16-18)28-14-6-8-17-7-3-10-19(23)15-17/h3-4,7,9-11,15-16H,5-6,8,12-14H2,1-2H3
InChIKeyMLEJRQAXMRLTOG-UHFFFAOYSA-N
MW409.90 g/mol
LogP5.70
Rot. Bonds10

About 5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide

5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide (PubChem CID 159598706) has the molecular formula C22H26ClF2NO2 and a molecular weight of 409.90 g/mol. Its IUPAC name is 5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide.

Molecular Properties

Compound Name5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide
PubChem CID159598706
Molecular FormulaC22H26ClF2NO2
Molecular Weight409.90 g/mol
Exact Mass409.16
IUPAC Name5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide
SMILESCN(C)C(=O)CCCC(F)(F)c1cccc(OCCCc2cccc(Cl)c2)c1
InChIInChI=1S/C22H26ClF2NO2/c1-26(2)21(27)12-5-13-22(24,25)18-9-4-11-20(16-18)28-14-6-8-17-7-3-10-19(23)15-17/h3-4,7,9-11,15-16H,5-6,8,12-14H2,1-2H3
InChIKeyMLEJRQAXMRLTOG-UHFFFAOYSA-N
XLogP5.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide?
The IUPAC name of 5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide (CID 159598706) is 5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide.
What is the SMILES notation for 5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide?
The canonical SMILES for 5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide is CN(C)C(=O)CCCC(F)(F)c1cccc(OCCCc2cccc(Cl)c2)c1.
What is the InChIKey of 5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide?
The InChIKey is MLEJRQAXMRLTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2NO2/c1-26(2)21(27)12-5-13-22(24,25)18-9-4-11-20(16-18)28-14-6-8-17-7-3-10-19(23)15-17/h3-4,7,9-11,15-16H,5-6,8,12-14H2,1-2H3.
What are the key properties of 5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide?
5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide has a molecular weight of 409.90 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(3-chlorophenyl)propoxy]phenyl]-5,5-difluoro-N,N-dimethylpentanamide is sourced from PubChem (CID 159598706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).