1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone

C16H16F3N5O — CID 20728771

IUPAC1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone
SMILESCCN(CC)c1ccc(/N=N/c2ncccn2)c(C(=O)C(F)(F)F)c1
InChIInChI=1S/C16H16F3N5O/c1-3-24(4-2)11-6-7-13(12(10-11)14(25)16(17,18)19)22-23-15-20-8-5-9-21-15/h5-10H,3-4H2,1-2H3/b23-22+
InChIKeyNXOAYFWXVXQRNL-GHVJWSGMSA-N
MW351.33 g/mol
LogP4.48
Rot. Bonds6

About 1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone

1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 20728771) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone
PubChem CID20728771
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone
SMILESCCN(CC)c1ccc(/N=N/c2ncccn2)c(C(=O)C(F)(F)F)c1
InChIInChI=1S/C16H16F3N5O/c1-3-24(4-2)11-6-7-13(12(10-11)14(25)16(17,18)19)22-23-15-20-8-5-9-21-15/h5-10H,3-4H2,1-2H3/b23-22+
InChIKeyNXOAYFWXVXQRNL-GHVJWSGMSA-N
XLogP4.48
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol
CID 136611798
N-[5-(diethylamino)-2-[(4,6-dimethyl-1,3,5-triazin-2-yl)diazenyl]phenyl]benzamide
CID 59943104
2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide
CID 20831759
5-(diethylamino)-2-(pyridin-4-yldiazenyl)benzenesulfonic acid
CID 11739136
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-2-carboxamide
CID 847592
2-chloro-5-(diethylamino)benzoic acid
CID 79695041
3-bromo-N-[4-(diethylamino)phenyl]pyridine-2-carboxamide
CID 107518027
N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 20650745
1-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanone
CID 2768415
1-[2-amino-5-(dimethylamino)phenyl]-2,2,2-trifluoroethanone
CID 100939394
ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid
CID 66633226
4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine
CID 20823496

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone (CID 20728771) is 1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone is CCN(CC)c1ccc(/N=N/c2ncccn2)c(C(=O)C(F)(F)F)c1.
What is the InChIKey of 1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is NXOAYFWXVXQRNL-GHVJWSGMSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-3-24(4-2)11-6-7-13(12(10-11)14(25)16(17,18)19)22-23-15-20-8-5-9-21-15/h5-10H,3-4H2,1-2H3/b23-22+.
What are the key properties of 1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone?
1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 351.33 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 20728771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).