3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile

C10H8F3N3 — CID 20713000

IUPAC3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile
SMILESC/C(=N/Nc1cccc(C#N)c1)C(F)(F)F
InChIInChI=1S/C10H8F3N3/c1-7(10(11,12)13)15-16-9-4-2-3-8(5-9)6-14/h2-5,16H,1H3/b15-7-
InChIKeyVJXWNAUCRDQKFI-CHHVJCJISA-N
MW227.19 g/mol
LogP2.91
Rot. Bonds2

About 3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile

3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile (PubChem CID 20713000) has the molecular formula C10H8F3N3 and a molecular weight of 227.19 g/mol. Its IUPAC name is 3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile.

Molecular Properties

Compound Name3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile
PubChem CID20713000
Molecular FormulaC10H8F3N3
Molecular Weight227.19 g/mol
Exact Mass227.07
IUPAC Name3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile
SMILESC/C(=N/Nc1cccc(C#N)c1)C(F)(F)F
InChIInChI=1S/C10H8F3N3/c1-7(10(11,12)13)15-16-9-4-2-3-8(5-9)6-14/h2-5,16H,1H3/b15-7-
InChIKeyVJXWNAUCRDQKFI-CHHVJCJISA-N
XLogP2.91
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile
CID 172958112
bis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate
CID 172917553
(2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid
CID 144916501
N'-(3-cyanophenyl)acetohydrazide
CID 131038876
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
CID 107865827
N-(3-cyanophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309828
(Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63267169
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
3-(sulfanylamino)benzonitrile
CID 142255367
(2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid
CID 144916604
3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile
CID 88569174
3-hydrazinylbenzonitrile chloride
CID 18677448

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile?
The IUPAC name of 3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile (CID 20713000) is 3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile.
What is the SMILES notation for 3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile?
The canonical SMILES for 3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile is C/C(=N/Nc1cccc(C#N)c1)C(F)(F)F.
What is the InChIKey of 3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile?
The InChIKey is VJXWNAUCRDQKFI-CHHVJCJISA-N. The full InChI is InChI=1S/C10H8F3N3/c1-7(10(11,12)13)15-16-9-4-2-3-8(5-9)6-14/h2-5,16H,1H3/b15-7-.
What are the key properties of 3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile?
3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile has a molecular weight of 227.19 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile is sourced from PubChem (CID 20713000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).