1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone

C20H17ClF5N3O2 — CID 137457483

IUPAC1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CCCCC1/N=N/c1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H17ClF5N3O2/c21-15-11-12(27-28-17-7-3-4-10-29(17)19(30)18(22)23)8-9-13(15)14-5-1-2-6-16(14)31-20(24,25)26/h1-2,5-6,8-9,11,17-18H,3-4,7,10H2/b28-27+
InChIKeyLZKCVWLGIPKYDL-BYYHNAKLSA-N
MW461.82 g/mol
LogP6.59
Rot. Bonds5

About 1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone

1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone (PubChem CID 137457483) has the molecular formula C20H17ClF5N3O2 and a molecular weight of 461.82 g/mol. Its IUPAC name is 1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone
PubChem CID137457483
Molecular FormulaC20H17ClF5N3O2
Molecular Weight461.82 g/mol
Exact Mass461.09
IUPAC Name1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CCCCC1/N=N/c1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H17ClF5N3O2/c21-15-11-12(27-28-17-7-3-4-10-29(17)19(30)18(22)23)8-9-13(15)14-5-1-2-6-16(14)31-20(24,25)26/h1-2,5-6,8-9,11,17-18H,3-4,7,10H2/b28-27+
InChIKeyLZKCVWLGIPKYDL-BYYHNAKLSA-N
XLogP6.59
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.82
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone?
The IUPAC name of 1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone (CID 137457483) is 1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone?
The canonical SMILES for 1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone is O=C(C(F)F)N1CCCCC1/N=N/c1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone?
The InChIKey is LZKCVWLGIPKYDL-BYYHNAKLSA-N. The full InChI is InChI=1S/C20H17ClF5N3O2/c21-15-11-12(27-28-17-7-3-4-10-29(17)19(30)18(22)23)8-9-13(15)14-5-1-2-6-16(14)31-20(24,25)26/h1-2,5-6,8-9,11,17-18H,3-4,7,10H2/b28-27+.
What are the key properties of 1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone?
1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone has a molecular weight of 461.82 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone is sourced from PubChem (CID 137457483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).