3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile

C13H12F6N4 — CID 88569174

IUPAC3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile
SMILESC=C(NNc1cccc(C#N)c1)NC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F6N4/c1-8(21-11(2,12(14,15)16)13(17,18)19)22-23-10-5-3-4-9(6-10)7-20/h3-6,21-23H,1H2,2H3
InChIKeyOCAGJCNTDHJHOB-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.42
Rot. Bonds5

About 3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile

3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile (PubChem CID 88569174) has the molecular formula C13H12F6N4 and a molecular weight of 338.26 g/mol. Its IUPAC name is 3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile
PubChem CID88569174
Molecular FormulaC13H12F6N4
Molecular Weight338.26 g/mol
Exact Mass338.10
IUPAC Name3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile
SMILESC=C(NNc1cccc(C#N)c1)NC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F6N4/c1-8(21-11(2,12(14,15)16)13(17,18)19)22-23-10-5-3-4-9(6-10)7-20/h3-6,21-23H,1H2,2H3
InChIKeyOCAGJCNTDHJHOB-UHFFFAOYSA-N
XLogP3.42
TPSA59.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-cyanophenyl)acetohydrazide
CID 131038876
N-[1-[2-(2-chlorophenyl)hydrazinyl]ethenyl]-1,1,1,3,3,3-hexafluoro-2-methylpropan-2-amine
CID 88569191
1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea
CID 60609345
ethane;N-[1-[2-(3-ethynylphenyl)hydrazinyl]ethenyl]-3-(trifluoromethyl)aniline
CID 143847271
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile
CID 20713000
bis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate
CID 172917553
3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile
CID 144882319
1-(3-cyanophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 43501248
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
N-(3-cyanophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309828
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile?
The IUPAC name of 3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile (CID 88569174) is 3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile.
What is the SMILES notation for 3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile?
The canonical SMILES for 3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile is C=C(NNc1cccc(C#N)c1)NC(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile?
The InChIKey is OCAGJCNTDHJHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6N4/c1-8(21-11(2,12(14,15)16)13(17,18)19)22-23-10-5-3-4-9(6-10)7-20/h3-6,21-23H,1H2,2H3.
What are the key properties of 3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile?
3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile has a molecular weight of 338.26 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile is sourced from PubChem (CID 88569174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).