2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile

C12H7BrF7N3O — CID 126042681

IUPAC2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C12H7BrF7N3O/c13-8-5-7(1-2-9(8)24-4-3-21)6-22-23-12(19,20)10(14,15)11(16,17)18/h1-2,5-6,23H,4H2/b22-6+
InChIKeyBFACZWSEHQHCGM-GEVRCRHISA-N
MW422.10 g/mol
LogP4.07
Rot. Bonds6

About 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile

2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile (PubChem CID 126042681) has the molecular formula C12H7BrF7N3O and a molecular weight of 422.10 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile
PubChem CID126042681
Molecular FormulaC12H7BrF7N3O
Molecular Weight422.10 g/mol
Exact Mass420.97
IUPAC Name2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C12H7BrF7N3O/c13-8-5-7(1-2-9(8)24-4-3-21)6-22-23-12(19,20)10(14,15)11(16,17)18/h1-2,5-6,23H,4H2/b22-6+
InChIKeyBFACZWSEHQHCGM-GEVRCRHISA-N
XLogP4.07
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.10
LogP ≤ 54.07
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

4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
CID 126036409
N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126046078
N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126042933
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126052336
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-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126039185
N-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 39366622
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126045152
4-[[4-bromo-2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
CID 126055294
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126054819
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126041904
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126048601

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile (CID 126042681) is 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile is N#CCOc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1Br.
What is the InChIKey of 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile?
The InChIKey is BFACZWSEHQHCGM-GEVRCRHISA-N. The full InChI is InChI=1S/C12H7BrF7N3O/c13-8-5-7(1-2-9(8)24-4-3-21)6-22-23-12(19,20)10(14,15)11(16,17)18/h1-2,5-6,23H,4H2/b22-6+.
What are the key properties of 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile?
2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile has a molecular weight of 422.10 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 126042681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).