ethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile

C22H23F5N4O — CID 142060166

IUPACethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile
SMILESCC.CC1CC(C(F)(F)F)=NN1c1ccc(F)c(C#N)c1.Cc1ccc(NC=O)c(F)c1
InChIInChI=1S/C12H9F4N3.C8H8FNO.C2H6/c1-7-4-11(12(14,15)16)18-19(7)9-2-3-10(13)8(5-9)6-17;1-6-2-3-8(10-5-11)7(9)4-6;1-2/h2-3,5,7H,4H2,1H3;2-5H,1H3,(H,10,11);1-2H3
InChIKeyOUIUVEQZSVNLAO-UHFFFAOYSA-N
MW454.44 g/mol
LogP5.94
Rot. Bonds3

About ethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile

ethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile (PubChem CID 142060166) has the molecular formula C22H23F5N4O and a molecular weight of 454.44 g/mol. Its IUPAC name is ethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile.

Molecular Properties

Compound Nameethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile
PubChem CID142060166
Molecular FormulaC22H23F5N4O
Molecular Weight454.44 g/mol
Exact Mass454.18
IUPAC Nameethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile
SMILESCC.CC1CC(C(F)(F)F)=NN1c1ccc(F)c(C#N)c1.Cc1ccc(NC=O)c(F)c1
InChIInChI=1S/C12H9F4N3.C8H8FNO.C2H6/c1-7-4-11(12(14,15)16)18-19(7)9-2-3-10(13)8(5-9)6-17;1-6-2-3-8(10-5-11)7(9)4-6;1-2/h2-3,5,7H,4H2,1H3;2-5H,1H3,(H,10,11);1-2H3
InChIKeyOUIUVEQZSVNLAO-UHFFFAOYSA-N
XLogP5.94
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile?
The IUPAC name of ethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile (CID 142060166) is ethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile.
What is the SMILES notation for ethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile?
The canonical SMILES for ethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile is CC.CC1CC(C(F)(F)F)=NN1c1ccc(F)c(C#N)c1.Cc1ccc(NC=O)c(F)c1.
What is the InChIKey of ethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile?
The InChIKey is OUIUVEQZSVNLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N3.C8H8FNO.C2H6/c1-7-4-11(12(14,15)16)18-19(7)9-2-3-10(13)8(5-9)6-17;1-6-2-3-8(10-5-11)7(9)4-6;1-2/h2-3,5,7H,4H2,1H3;2-5H,1H3,(H,10,11);1-2H3.
What are the key properties of ethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile?
ethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile has a molecular weight of 454.44 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile is sourced from PubChem (CID 142060166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).