N'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile

C20H14F8N6O — CID 172920960

IUPACN'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile
SMILESCC/C(=N\Nc1ccc(F)c(C#N)c1)C(F)(F)F.N#Cc1cc(NNC(=O)C(F)(F)F)ccc1F
InChIInChI=1S/C11H9F4N3.C9H5F4N3O/c1-2-10(11(13,14)15)18-17-8-3-4-9(12)7(5-8)6-16;10-7-2-1-6(3-5(7)4-14)15-16-8(17)9(11,12)13/h3-5,17H,2H2,1H3;1-3,15H,(H,16,17)/b18-10+;
InChIKeyDSCWBFIBPRPIQM-DYMYMWKRSA-N
MW506.36 g/mol
LogP5.14
Rot. Bonds5

About N'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile

N'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile (PubChem CID 172920960) has the molecular formula C20H14F8N6O and a molecular weight of 506.36 g/mol. Its IUPAC name is N'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile.

Molecular Properties

Compound NameN'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile
PubChem CID172920960
Molecular FormulaC20H14F8N6O
Molecular Weight506.36 g/mol
Exact Mass506.11
IUPAC NameN'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile
SMILESCC/C(=N\Nc1ccc(F)c(C#N)c1)C(F)(F)F.N#Cc1cc(NNC(=O)C(F)(F)F)ccc1F
InChIInChI=1S/C11H9F4N3.C9H5F4N3O/c1-2-10(11(13,14)15)18-17-8-3-4-9(12)7(5-8)6-16;10-7-2-1-6(3-5(7)4-14)15-16-8(17)9(11,12)13/h3-5,17H,2H2,1H3;1-3,15H,(H,16,17)/b18-10+;
InChIKeyDSCWBFIBPRPIQM-DYMYMWKRSA-N
XLogP5.14
TPSA113.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.36
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile?
The IUPAC name of N'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile (CID 172920960) is N'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile.
What is the SMILES notation for N'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile?
The canonical SMILES for N'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile is CC/C(=N\Nc1ccc(F)c(C#N)c1)C(F)(F)F.N#Cc1cc(NNC(=O)C(F)(F)F)ccc1F.
What is the InChIKey of N'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile?
The InChIKey is DSCWBFIBPRPIQM-DYMYMWKRSA-N. The full InChI is InChI=1S/C11H9F4N3.C9H5F4N3O/c1-2-10(11(13,14)15)18-17-8-3-4-9(12)7(5-8)6-16;10-7-2-1-6(3-5(7)4-14)15-16-8(17)9(11,12)13/h3-5,17H,2H2,1H3;1-3,15H,(H,16,17)/b18-10+;.
What are the key properties of N'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile?
N'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile has a molecular weight of 506.36 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyano-4-fluorophenyl)-2,2,2-trifluoroacetohydrazide;2-fluoro-5-[(2E)-2-(1,1,1-trifluorobutan-2-ylidene)hydrazinyl]benzonitrile is sourced from PubChem (CID 172920960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).