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

C14H10BrF7N2O2 — CID 126044821

IUPACN-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)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)cc1OC
InChIInChI=1S/C14H10BrF7N2O2/c1-3-4-26-11-9(15)5-8(6-10(11)25-2)7-23-24-14(21,22)12(16,17)13(18,19)20/h1,5-7,24H,4H2,2H3/b23-7+
InChIKeyOTRSGSNAMRQIDL-HCGXMYGOSA-N
MW451.14 g/mol
LogP4.18
Rot. Bonds7

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

N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126044821) has the molecular formula C14H10BrF7N2O2 and a molecular weight of 451.14 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
PubChem CID126044821
Molecular FormulaC14H10BrF7N2O2
Molecular Weight451.14 g/mol
Exact Mass449.98
IUPAC NameN-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)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)cc1OC
InChIInChI=1S/C14H10BrF7N2O2/c1-3-4-26-11-9(15)5-8(6-10(11)25-2)7-23-24-14(21,22)12(16,17)13(18,19)20/h1,5-7,24H,4H2,2H3/b23-7+
InChIKeyOTRSGSNAMRQIDL-HCGXMYGOSA-N
XLogP4.18
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.14
LogP ≤ 54.18
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'}, {'alert_name': 'triple_bond', '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
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)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126051045
N-[(Z)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126055605
methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate
CID 126042313
4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 171987175
N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126036197
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126332232
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245914
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126052336
2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 126042681

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126044821) is N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.
What is the SMILES notation for N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The canonical SMILES for N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)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)cc1OC.
What is the InChIKey of N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The InChIKey is OTRSGSNAMRQIDL-HCGXMYGOSA-N. The full InChI is InChI=1S/C14H10BrF7N2O2/c1-3-4-26-11-9(15)5-8(6-10(11)25-2)7-23-24-14(21,22)12(16,17)13(18,19)20/h1,5-7,24H,4H2,2H3/b23-7+.
What are the key properties of N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 451.14 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126044821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).