bis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate

C28H20F9N9O5S — CID 172917553

IUPACbis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate
SMILESCS(=O)(=O)O/C(=N\Nc1cccc(C#N)c1)C(F)(F)F.N#Cc1cccc(NNC(=O)C(F)(F)F)c1.N#Cc1cccc(NNC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3O3S.2C9H6F3N3O/c1-20(17,18)19-9(10(11,12)13)16-15-8-4-2-3-7(5-8)6-14;2*10-9(11,12)8(16)15-14-7-3-1-2-6(4-7)5-13/h2-5,15H,1H3;2*1-4,14H,(H,15,16)/b16-9-;;
InChIKeyIQOXFTMECNHKEP-ULPVBNQHSA-N
MW765.57 g/mol
LogP4.95
Rot. Bonds7

About bis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate

bis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate (PubChem CID 172917553) has the molecular formula C28H20F9N9O5S and a molecular weight of 765.57 g/mol. Its IUPAC name is bis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate.

Molecular Properties

Compound Namebis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate
PubChem CID172917553
Molecular FormulaC28H20F9N9O5S
Molecular Weight765.57 g/mol
Exact Mass765.12
IUPAC Namebis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate
SMILESCS(=O)(=O)O/C(=N\Nc1cccc(C#N)c1)C(F)(F)F.N#Cc1cccc(NNC(=O)C(F)(F)F)c1.N#Cc1cccc(NNC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3O3S.2C9H6F3N3O/c1-20(17,18)19-9(10(11,12)13)16-15-8-4-2-3-7(5-8)6-14;2*10-9(11,12)8(16)15-14-7-3-1-2-6(4-7)5-13/h2-5,15H,1H3;2*1-4,14H,(H,15,16)/b16-9-;;
InChIKeyIQOXFTMECNHKEP-ULPVBNQHSA-N
XLogP4.95
TPSA221.39 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.57
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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CID 20713000
N'-(3-cyanophenyl)acetohydrazide
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1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea
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3-[2-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]hydrazinyl]benzonitrile
CID 88569174
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CID 108970159
N-(3-cyanophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309828
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
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1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea
CID 67564393
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CID 62324196
N-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide
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CID 11101346
1-cyano-3-(dimethylsulfamoylamino)benzene
CID 28788421

Frequently Asked Questions

What is the IUPAC name of bis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate?
The IUPAC name of bis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate (CID 172917553) is bis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate.
What is the SMILES notation for bis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate?
The canonical SMILES for bis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate is CS(=O)(=O)O/C(=N\Nc1cccc(C#N)c1)C(F)(F)F.N#Cc1cccc(NNC(=O)C(F)(F)F)c1.N#Cc1cccc(NNC(=O)C(F)(F)F)c1.
What is the InChIKey of bis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate?
The InChIKey is IQOXFTMECNHKEP-ULPVBNQHSA-N. The full InChI is InChI=1S/C10H8F3N3O3S.2C9H6F3N3O/c1-20(17,18)19-9(10(11,12)13)16-15-8-4-2-3-7(5-8)6-14;2*10-9(11,12)8(16)15-14-7-3-1-2-6(4-7)5-13/h2-5,15H,1H3;2*1-4,14H,(H,15,16)/b16-9-;;.
What are the key properties of bis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate?
bis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate has a molecular weight of 765.57 g/mol, XLogP of 4.95, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate is sourced from PubChem (CID 172917553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).