N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C13H9BrF7IN2O — CID 126039185

IUPACN-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESC=CCOc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1I
InChIInChI=1S/C13H9BrF7IN2O/c1-2-3-25-10-8(14)4-7(5-9(10)22)6-23-24-13(20,21)11(15,16)12(17,18)19/h2,4-6,24H,1,3H2/b23-6+
InChIKeyNEMDRNKBZDLVDQ-TXNBCWFRSA-N
MW549.02 g/mol
LogP5.33
Rot. Bonds7

About N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126039185) has the molecular formula C13H9BrF7IN2O and a molecular weight of 549.02 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
PubChem CID126039185
Molecular FormulaC13H9BrF7IN2O
Molecular Weight549.02 g/mol
Exact Mass547.88
IUPAC NameN-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESC=CCOc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1I
InChIInChI=1S/C13H9BrF7IN2O/c1-2-3-25-10-8(14)4-7(5-9(10)22)6-23-24-13(20,21)11(15,16)12(17,18)19/h2,4-6,24H,1,3H2/b23-6+
InChIKeyNEMDRNKBZDLVDQ-TXNBCWFRSA-N
XLogP5.33
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.02
LogP ≤ 55.33
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044898
N-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126049723
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126045152
N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126039325
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126045651
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-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126051045
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)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126049988
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126054819

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The IUPAC name of N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126039185) is N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.
What is the SMILES notation for N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The canonical SMILES for N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is C=CCOc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1I.
What is the InChIKey of N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The InChIKey is NEMDRNKBZDLVDQ-TXNBCWFRSA-N. The full InChI is InChI=1S/C13H9BrF7IN2O/c1-2-3-25-10-8(14)4-7(5-9(10)22)6-23-24-13(20,21)11(15,16)12(17,18)19/h2,4-6,24H,1,3H2/b23-6+.
What are the key properties of N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 549.02 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126039185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).