N-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C13H12BrF7N2O2 — CID 126047866

IUPACN-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESCCOc1cc(Br)c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1OC
InChIInChI=1S/C13H12BrF7N2O2/c1-3-25-10-5-8(14)7(4-9(10)24-2)6-22-23-13(20,21)11(15,16)12(17,18)19/h4-6,23H,3H2,1-2H3/b22-6+
InChIKeyVWXUJQLFESIUEI-GEVRCRHISA-N
MW441.14 g/mol
LogP4.57
Rot. Bonds7

About N-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126047866) has the molecular formula C13H12BrF7N2O2 and a molecular weight of 441.14 g/mol. Its IUPAC name is N-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
PubChem CID126047866
Molecular FormulaC13H12BrF7N2O2
Molecular Weight441.14 g/mol
Exact Mass440.00
IUPAC NameN-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESCCOc1cc(Br)c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1OC
InChIInChI=1S/C13H12BrF7N2O2/c1-3-25-10-5-8(14)7(4-9(10)24-2)6-22-23-13(20,21)11(15,16)12(17,18)19/h4-6,23H,3H2,1-2H3/b22-6+
InChIKeyVWXUJQLFESIUEI-GEVRCRHISA-N
XLogP4.57
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.14
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126045651
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 954154
N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126042047
methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate
CID 126042313
N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 6081943
1-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methylphenyl)methanimine
CID 19582469
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044821
2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 126048086
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126054819
N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126039325
N-[(Z)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126055605
N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044979

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The IUPAC name of N-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126047866) is N-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.
What is the SMILES notation for N-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The canonical SMILES for N-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is CCOc1cc(Br)c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1OC.
What is the InChIKey of N-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The InChIKey is VWXUJQLFESIUEI-GEVRCRHISA-N. The full InChI is InChI=1S/C13H12BrF7N2O2/c1-3-25-10-5-8(14)7(4-9(10)24-2)6-22-23-13(20,21)11(15,16)12(17,18)19/h4-6,23H,3H2,1-2H3/b22-6+.
What are the key properties of N-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
N-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 441.14 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126047866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).