methyl 2-[5-bromo-2-[[di(propan-2-yl)amino]diazenyl]phenyl]-2,3,3,3-tetrafluoropropanoate

C16H20BrF4N3O2 — CID 71739004

IUPACmethyl 2-[5-bromo-2-[[di(propan-2-yl)amino]diazenyl]phenyl]-2,3,3,3-tetrafluoropropanoate
SMILESCOC(=O)C(F)(c1cc(Br)ccc1/N=N/N(C(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C16H20BrF4N3O2/c1-9(2)24(10(3)4)23-22-13-7-6-11(17)8-12(13)15(18,14(25)26-5)16(19,20)21/h6-10H,1-5H3/b23-22+
InChIKeyHPQDCDGXJZMFPN-GHVJWSGMSA-N
MW442.25 g/mol
LogP5.47
Rot. Bonds6

About methyl 2-[5-bromo-2-[[di(propan-2-yl)amino]diazenyl]phenyl]-2,3,3,3-tetrafluoropropanoate

methyl 2-[5-bromo-2-[[di(propan-2-yl)amino]diazenyl]phenyl]-2,3,3,3-tetrafluoropropanoate (PubChem CID 71739004) has the molecular formula C16H20BrF4N3O2 and a molecular weight of 442.25 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-[[di(propan-2-yl)amino]diazenyl]phenyl]-2,3,3,3-tetrafluoropropanoate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-[[di(propan-2-yl)amino]diazenyl]phenyl]-2,3,3,3-tetrafluoropropanoate
PubChem CID71739004
Molecular FormulaC16H20BrF4N3O2
Molecular Weight442.25 g/mol
Exact Mass441.07
IUPAC Namemethyl 2-[5-bromo-2-[[di(propan-2-yl)amino]diazenyl]phenyl]-2,3,3,3-tetrafluoropropanoate
SMILESCOC(=O)C(F)(c1cc(Br)ccc1/N=N/N(C(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C16H20BrF4N3O2/c1-9(2)24(10(3)4)23-22-13-7-6-11(17)8-12(13)15(18,14(25)26-5)16(19,20)21/h6-10H,1-5H3/b23-22+
InChIKeyHPQDCDGXJZMFPN-GHVJWSGMSA-N
XLogP5.47
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.25
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-[[di(propan-2-yl)amino]diazenyl]phenyl]-2,3,3,3-tetrafluoropropanoate?
The IUPAC name of methyl 2-[5-bromo-2-[[di(propan-2-yl)amino]diazenyl]phenyl]-2,3,3,3-tetrafluoropropanoate (CID 71739004) is methyl 2-[5-bromo-2-[[di(propan-2-yl)amino]diazenyl]phenyl]-2,3,3,3-tetrafluoropropanoate.
What is the SMILES notation for methyl 2-[5-bromo-2-[[di(propan-2-yl)amino]diazenyl]phenyl]-2,3,3,3-tetrafluoropropanoate?
The canonical SMILES for methyl 2-[5-bromo-2-[[di(propan-2-yl)amino]diazenyl]phenyl]-2,3,3,3-tetrafluoropropanoate is COC(=O)C(F)(c1cc(Br)ccc1/N=N/N(C(C)C)C(C)C)C(F)(F)F.
What is the InChIKey of methyl 2-[5-bromo-2-[[di(propan-2-yl)amino]diazenyl]phenyl]-2,3,3,3-tetrafluoropropanoate?
The InChIKey is HPQDCDGXJZMFPN-GHVJWSGMSA-N. The full InChI is InChI=1S/C16H20BrF4N3O2/c1-9(2)24(10(3)4)23-22-13-7-6-11(17)8-12(13)15(18,14(25)26-5)16(19,20)21/h6-10H,1-5H3/b23-22+.
What are the key properties of methyl 2-[5-bromo-2-[[di(propan-2-yl)amino]diazenyl]phenyl]-2,3,3,3-tetrafluoropropanoate?
methyl 2-[5-bromo-2-[[di(propan-2-yl)amino]diazenyl]phenyl]-2,3,3,3-tetrafluoropropanoate has a molecular weight of 442.25 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-[[di(propan-2-yl)amino]diazenyl]phenyl]-2,3,3,3-tetrafluoropropanoate is sourced from PubChem (CID 71739004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).