2-[2-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile

C16H8F7N3O — CID 3265721

IUPAC2-[2-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1C=NNc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C16H8F7N3O/c17-11-10(16(21,22)23)12(18)14(20)15(13(11)19)26-25-7-8-3-1-2-4-9(8)27-6-5-24/h1-4,7,26H,6H2
InChIKeyKJXQTARERORJMT-UHFFFAOYSA-N
MW391.25 g/mol
LogP4.61
Rot. Bonds5

About 2-[2-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile

2-[2-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile (PubChem CID 3265721) has the molecular formula C16H8F7N3O and a molecular weight of 391.25 g/mol. Its IUPAC name is 2-[2-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile
PubChem CID3265721
Molecular FormulaC16H8F7N3O
Molecular Weight391.25 g/mol
Exact Mass391.06
IUPAC Name2-[2-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1C=NNc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C16H8F7N3O/c17-11-10(16(21,22)23)12(18)14(20)15(13(11)19)26-25-7-8-3-1-2-4-9(8)27-6-5-24/h1-4,7,26H,6H2
InChIKeyKJXQTARERORJMT-UHFFFAOYSA-N
XLogP4.61
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile (CID 3265721) is 2-[2-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile is N#CCOc1ccccc1C=NNc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 2-[2-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile?
The InChIKey is KJXQTARERORJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F7N3O/c17-11-10(16(21,22)23)12(18)14(20)15(13(11)19)26-25-7-8-3-1-2-4-9(8)27-6-5-24/h1-4,7,26H,6H2.
What are the key properties of 2-[2-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile?
2-[2-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile has a molecular weight of 391.25 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 3265721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).