4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile

C19H14F7N3O2 — CID 126056339

IUPAC4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C19H14F7N3O2/c1-30-15-4-2-3-14(10-28-29-19(25,26)17(20,21)18(22,23)24)16(15)31-11-13-7-5-12(9-27)6-8-13/h2-8,10,29H,11H2,1H3/b28-10-
InChIKeyRKMWGIGZJFSNCV-LGUSAWBASA-N
MW449.33 g/mol
LogP4.86
Rot. Bonds8

About 4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile

4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126056339) has the molecular formula C19H14F7N3O2 and a molecular weight of 449.33 g/mol. Its IUPAC name is 4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID126056339
Molecular FormulaC19H14F7N3O2
Molecular Weight449.33 g/mol
Exact Mass449.10
IUPAC Name4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C19H14F7N3O2/c1-30-15-4-2-3-14(10-28-29-19(25,26)17(20,21)18(22,23)24)16(15)31-11-13-7-5-12(9-27)6-8-13/h2-8,10,29H,11H2,1H3/b28-10-
InChIKeyRKMWGIGZJFSNCV-LGUSAWBASA-N
XLogP4.86
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126035891
4-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
CID 126052946
4-[[4-bromo-2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
CID 126055294
N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126040621
4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
CID 126036409
4-[[2-methoxy-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 60889745
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126054819
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-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile
CID 2435222
N-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-fluoroaniline
CID 110840783
4-[[2-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 92658404
N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126042047

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile (CID 126056339) is 4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile is COc1cccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is RKMWGIGZJFSNCV-LGUSAWBASA-N. The full InChI is InChI=1S/C19H14F7N3O2/c1-30-15-4-2-3-14(10-28-29-19(25,26)17(20,21)18(22,23)24)16(15)31-11-13-7-5-12(9-27)6-8-13/h2-8,10,29H,11H2,1H3/b28-10-.
What are the key properties of 4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile?
4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 449.33 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126056339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).