2-ethyl-1,3-difluorobenzene;methanamine;(Z)-3-(methyldiazenyl)pent-3-en-2-one;toluene

C22H31F2N3O — CID 144679560

IUPAC2-ethyl-1,3-difluorobenzene;methanamine;(Z)-3-(methyldiazenyl)pent-3-en-2-one;toluene
SMILESC/C=C(\N=N\C)C(C)=O.CCc1c(F)cccc1F.CN.Cc1ccccc1
InChIInChI=1S/C8H8F2.C7H8.C6H10N2O.CH5N/c1-2-6-7(9)4-3-5-8(6)10;1-7-5-3-2-4-6-7;1-4-6(5(2)9)8-7-3;1-2/h3-5H,2H2,1H3;2-6H,1H3;4H,1-3H3;2H2,1H3/b;;6-4-,8-7+;
InChIKeyVRGPPNBQZBGSNU-GBDNMILZSA-N
MW391.51 g/mol
LogP5.66
Rot. Bonds3

About 2-ethyl-1,3-difluorobenzene;methanamine;(Z)-3-(methyldiazenyl)pent-3-en-2-one;toluene

2-ethyl-1,3-difluorobenzene;methanamine;(Z)-3-(methyldiazenyl)pent-3-en-2-one;toluene (PubChem CID 144679560) has the molecular formula C22H31F2N3O and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-ethyl-1,3-difluorobenzene;methanamine;(Z)-3-(methyldiazenyl)pent-3-en-2-one;toluene.

Molecular Properties

Compound Name2-ethyl-1,3-difluorobenzene;methanamine;(Z)-3-(methyldiazenyl)pent-3-en-2-one;toluene
PubChem CID144679560
Molecular FormulaC22H31F2N3O
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name2-ethyl-1,3-difluorobenzene;methanamine;(Z)-3-(methyldiazenyl)pent-3-en-2-one;toluene
SMILESC/C=C(\N=N\C)C(C)=O.CCc1c(F)cccc1F.CN.Cc1ccccc1
InChIInChI=1S/C8H8F2.C7H8.C6H10N2O.CH5N/c1-2-6-7(9)4-3-5-8(6)10;1-7-5-3-2-4-6-7;1-4-6(5(2)9)8-7-3;1-2/h3-5H,2H2,1H3;2-6H,1H3;4H,1-3H3;2H2,1H3/b;;6-4-,8-7+;
InChIKeyVRGPPNBQZBGSNU-GBDNMILZSA-N
XLogP5.66
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-difluorobenzene;methanamine;(Z)-3-(methyldiazenyl)pent-3-en-2-one;toluene?
The IUPAC name of 2-ethyl-1,3-difluorobenzene;methanamine;(Z)-3-(methyldiazenyl)pent-3-en-2-one;toluene (CID 144679560) is 2-ethyl-1,3-difluorobenzene;methanamine;(Z)-3-(methyldiazenyl)pent-3-en-2-one;toluene.
What is the SMILES notation for 2-ethyl-1,3-difluorobenzene;methanamine;(Z)-3-(methyldiazenyl)pent-3-en-2-one;toluene?
The canonical SMILES for 2-ethyl-1,3-difluorobenzene;methanamine;(Z)-3-(methyldiazenyl)pent-3-en-2-one;toluene is C/C=C(\N=N\C)C(C)=O.CCc1c(F)cccc1F.CN.Cc1ccccc1.
What is the InChIKey of 2-ethyl-1,3-difluorobenzene;methanamine;(Z)-3-(methyldiazenyl)pent-3-en-2-one;toluene?
The InChIKey is VRGPPNBQZBGSNU-GBDNMILZSA-N. The full InChI is InChI=1S/C8H8F2.C7H8.C6H10N2O.CH5N/c1-2-6-7(9)4-3-5-8(6)10;1-7-5-3-2-4-6-7;1-4-6(5(2)9)8-7-3;1-2/h3-5H,2H2,1H3;2-6H,1H3;4H,1-3H3;2H2,1H3/b;;6-4-,8-7+;.
What are the key properties of 2-ethyl-1,3-difluorobenzene;methanamine;(Z)-3-(methyldiazenyl)pent-3-en-2-one;toluene?
2-ethyl-1,3-difluorobenzene;methanamine;(Z)-3-(methyldiazenyl)pent-3-en-2-one;toluene has a molecular weight of 391.51 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-difluorobenzene;methanamine;(Z)-3-(methyldiazenyl)pent-3-en-2-one;toluene is sourced from PubChem (CID 144679560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).