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

C18H14BrF7N2O2 — CID 126054819

IUPACN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C18H14BrF7N2O2/c1-29-14-8-12(9-27-28-18(25,26)16(20,21)17(22,23)24)7-13(19)15(14)30-10-11-5-3-2-4-6-11/h2-9,28H,10H2,1H3/b27-9+
InChIKeyWKRMXDUAZJJJHG-OXUBWTJQSA-N
MW503.21 g/mol
LogP5.75
Rot. Bonds8

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

N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126054819) has the molecular formula C18H14BrF7N2O2 and a molecular weight of 503.21 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
PubChem CID126054819
Molecular FormulaC18H14BrF7N2O2
Molecular Weight503.21 g/mol
Exact Mass502.01
IUPAC NameN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C18H14BrF7N2O2/c1-29-14-8-12(9-27-28-18(25,26)16(20,21)17(22,23)24)7-13(19)15(14)30-10-11-5-3-2-4-6-11/h2-9,28H,10H2,1H3/b27-9+
InChIKeyWKRMXDUAZJJJHG-OXUBWTJQSA-N
XLogP5.75
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.21
LogP ≤ 55.75
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-[(Z)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126055605
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-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044821
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110508918
N-[(E)-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126047415
4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126049679
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126103627
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059948
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 96883251
1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine
CID 126048176

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126054819) is N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.
What is the SMILES notation for N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The canonical SMILES for N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is COc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The InChIKey is WKRMXDUAZJJJHG-OXUBWTJQSA-N. The full InChI is InChI=1S/C18H14BrF7N2O2/c1-29-14-8-12(9-27-28-18(25,26)16(20,21)17(22,23)24)7-13(19)15(14)30-10-11-5-3-2-4-6-11/h2-9,28H,10H2,1H3/b27-9+.
What are the key properties of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 503.21 g/mol, XLogP of 5.75, 8 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-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126054819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).