ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate

C17H21F6N3O2 — CID 73427504

IUPACethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)c(/N=N/N(C(C)C)C(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C17H21F6N3O2/c1-6-28-15(27)11-7-12(16(18,19)20)14(13(8-11)17(21,22)23)24-25-26(9(2)3)10(4)5/h7-10H,6H2,1-5H3/b25-24+
InChIKeyCDVFKJVQQYBCLD-OCOZRVBESA-N
MW413.36 g/mol
LogP6.02
Rot. Bonds6

About ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate

ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate (PubChem CID 73427504) has the molecular formula C17H21F6N3O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate
PubChem CID73427504
Molecular FormulaC17H21F6N3O2
Molecular Weight413.36 g/mol
Exact Mass413.15
IUPAC Nameethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)c(/N=N/N(C(C)C)C(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C17H21F6N3O2/c1-6-28-15(27)11-7-12(16(18,19)20)14(13(8-11)17(21,22)23)24-25-26(9(2)3)10(4)5/h7-10H,6H2,1-5H3/b25-24+
InChIKeyCDVFKJVQQYBCLD-OCOZRVBESA-N
XLogP6.02
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 56.02
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate
CID 73427439
ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate
CID 134614820
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate
CID 91877580
ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate
CID 134642305
ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 87426687
propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate
CID 139980821
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate (CID 73427504) is ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate is CCOC(=O)c1cc(C(F)(F)F)c(/N=N/N(C(C)C)C(C)C)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate?
The InChIKey is CDVFKJVQQYBCLD-OCOZRVBESA-N. The full InChI is InChI=1S/C17H21F6N3O2/c1-6-28-15(27)11-7-12(16(18,19)20)14(13(8-11)17(21,22)23)24-25-26(9(2)3)10(4)5/h7-10H,6H2,1-5H3/b25-24+.
What are the key properties of ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate?
ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate has a molecular weight of 413.36 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 73427504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).