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

C12H9F7I2N2O — CID 126039325

IUPACN-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESCCOc1c(I)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1I
InChIInChI=1S/C12H9F7I2N2O/c1-2-24-9-7(20)3-6(4-8(9)21)5-22-23-12(18,19)10(13,14)11(15,16)17/h3-5,23H,2H2,1H3/b22-5+
InChIKeyJSPYFPNMSRJTRS-RREIPUBJSA-N
MW584.01 g/mol
LogP5.01
Rot. Bonds6

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

N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126039325) has the molecular formula C12H9F7I2N2O and a molecular weight of 584.01 g/mol. Its IUPAC name is N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
PubChem CID126039325
Molecular FormulaC12H9F7I2N2O
Molecular Weight584.01 g/mol
Exact Mass583.87
IUPAC NameN-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESCCOc1c(I)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1I
InChIInChI=1S/C12H9F7I2N2O/c1-2-24-9-7(20)3-6(4-8(9)21)5-22-23-12(18,19)10(13,14)11(15,16)17/h3-5,23H,2H2,1H3/b22-5+
InChIKeyJSPYFPNMSRJTRS-RREIPUBJSA-N
XLogP5.01
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.01
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126051045
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126036097
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126045651
N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126039185
2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid
CID 126051909
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126049988
N-[(E)-[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044898
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126045152
methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate
CID 126042313
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126039627
N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126042047
1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]propan-1-amine
CID 126048512

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The IUPAC name of N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126039325) is N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.
What is the SMILES notation for N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The canonical SMILES for N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is CCOc1c(I)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1I.
What is the InChIKey of N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The InChIKey is JSPYFPNMSRJTRS-RREIPUBJSA-N. The full InChI is InChI=1S/C12H9F7I2N2O/c1-2-24-9-7(20)3-6(4-8(9)21)5-22-23-12(18,19)10(13,14)11(15,16)17/h3-5,23H,2H2,1H3/b22-5+.
What are the key properties of N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 584.01 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126039325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).