4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile

C16H7F6N5 — CID 90671236

IUPAC4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(/N=N/Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C16H7F6N5/c17-15(18,19)13-5-11(3-1-9(13)7-23)25-27-26-12-4-2-10(8-24)14(6-12)16(20,21)22/h1-6H,(H,25,26)
InChIKeyFEMLKJRCIBKYPC-UHFFFAOYSA-N
MW383.26 g/mol
LogP5.58
Rot. Bonds3

About 4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile

4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90671236) has the molecular formula C16H7F6N5 and a molecular weight of 383.26 g/mol. Its IUPAC name is 4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile
PubChem CID90671236
Molecular FormulaC16H7F6N5
Molecular Weight383.26 g/mol
Exact Mass383.06
IUPAC Name4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(/N=N/Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C16H7F6N5/c17-15(18,19)13-5-11(3-1-9(13)7-23)25-27-26-12-4-2-10(8-24)14(6-12)16(20,21)22/h1-6H,(H,25,26)
InChIKeyFEMLKJRCIBKYPC-UHFFFAOYSA-N
XLogP5.58
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.26
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)aniline
CID 10549082
4-thionitroso-2-(trifluoromethyl)benzonitrile
CID 87664673
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-(2,2-dimethylhydrazinyl)-2-(trifluoromethyl)benzonitrile
CID 83016971
4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320662
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(3-bromoanilino)-2-(trifluoromethyl)benzonitrile
CID 43138526
4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 115980818
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 65484365
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 80829212

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile (CID 90671236) is 4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(/N=N/Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FEMLKJRCIBKYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F6N5/c17-15(18,19)13-5-11(3-1-9(13)7-23)25-27-26-12-4-2-10(8-24)14(6-12)16(20,21)22/h1-6H,(H,25,26).
What are the key properties of 4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile?
4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 383.26 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90671236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).