N-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C13H9Br2F7N2O — CID 126049723

IUPACN-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESC=CCOc1c(Br)cc(Br)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9Br2F7N2O/c1-2-3-25-10-7(4-8(14)5-9(10)15)6-23-24-13(21,22)11(16,17)12(18,19)20/h2,4-6,24H,1,3H2/b23-6-
InChIKeyDTJYQUQDTIFZLY-OUBWWKSTSA-N
MW502.02 g/mol
LogP5.49
Rot. Bonds7

About N-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126049723) has the molecular formula C13H9Br2F7N2O and a molecular weight of 502.02 g/mol. Its IUPAC name is N-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
PubChem CID126049723
Molecular FormulaC13H9Br2F7N2O
Molecular Weight502.02 g/mol
Exact Mass499.90
IUPAC NameN-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESC=CCOc1c(Br)cc(Br)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9Br2F7N2O/c1-2-3-25-10-7(4-8(14)5-9(10)15)6-23-24-13(21,22)11(16,17)12(18,19)20/h2,4-6,24H,1,3H2/b23-6-
InChIKeyDTJYQUQDTIFZLY-OUBWWKSTSA-N
XLogP5.49
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.02
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126054852
N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126039185
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126052336
N-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126047866
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126045651
N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044979
4-[[4-bromo-2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
CID 126055294
2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid
CID 126051909
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044821
N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126041850
[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea
CID 168533303
2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 126048086

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The IUPAC name of N-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126049723) is N-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.
What is the SMILES notation for N-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The canonical SMILES for N-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is C=CCOc1c(Br)cc(Br)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The InChIKey is DTJYQUQDTIFZLY-OUBWWKSTSA-N. The full InChI is InChI=1S/C13H9Br2F7N2O/c1-2-3-25-10-7(4-8(14)5-9(10)15)6-23-24-13(21,22)11(16,17)12(18,19)20/h2,4-6,24H,1,3H2/b23-6-.
What are the key properties of N-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
N-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 502.02 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126049723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).