1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-3-ethyl-1-piperazin-1-ylhept-2-en-1-imine

C22H35F2N3 — CID 176922180

IUPAC1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-3-ethyl-1-piperazin-1-ylhept-2-en-1-imine
SMILESCc1ccc(C(C)(F)F)cc1.[H]/N=C(\C=C(\CC)CCCC)N1CCNCC1
InChIInChI=1S/C13H25N3.C9H10F2/c1-3-5-6-12(4-2)11-13(14)16-9-7-15-8-10-16;1-7-3-5-8(6-4-7)9(2,10)11/h11,14-15H,3-10H2,1-2H3;3-6H,1-2H3/b12-11-,14-13+;
InChIKeyAISWKVNKXMEBJT-FPSABMFXSA-N
MW379.54 g/mol
LogP5.50
Rot. Bonds6

About 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-3-ethyl-1-piperazin-1-ylhept-2-en-1-imine

1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-3-ethyl-1-piperazin-1-ylhept-2-en-1-imine (PubChem CID 176922180) has the molecular formula C22H35F2N3 and a molecular weight of 379.54 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-3-ethyl-1-piperazin-1-ylhept-2-en-1-imine.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-3-ethyl-1-piperazin-1-ylhept-2-en-1-imine
PubChem CID176922180
Molecular FormulaC22H35F2N3
Molecular Weight379.54 g/mol
Exact Mass379.28
IUPAC Name1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-3-ethyl-1-piperazin-1-ylhept-2-en-1-imine
SMILESCc1ccc(C(C)(F)F)cc1.[H]/N=C(\C=C(\CC)CCCC)N1CCNCC1
InChIInChI=1S/C13H25N3.C9H10F2/c1-3-5-6-12(4-2)11-13(14)16-9-7-15-8-10-16;1-7-3-5-8(6-4-7)9(2,10)11/h11,14-15H,3-10H2,1-2H3;3-6H,1-2H3/b12-11-,14-13+;
InChIKeyAISWKVNKXMEBJT-FPSABMFXSA-N
XLogP5.50
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-3-ethyl-1-piperazin-1-ylhept-2-en-1-imine?
The IUPAC name of 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-3-ethyl-1-piperazin-1-ylhept-2-en-1-imine (CID 176922180) is 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-3-ethyl-1-piperazin-1-ylhept-2-en-1-imine.
What is the SMILES notation for 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-3-ethyl-1-piperazin-1-ylhept-2-en-1-imine?
The canonical SMILES for 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-3-ethyl-1-piperazin-1-ylhept-2-en-1-imine is Cc1ccc(C(C)(F)F)cc1.[H]/N=C(\C=C(\CC)CCCC)N1CCNCC1.
What is the InChIKey of 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-3-ethyl-1-piperazin-1-ylhept-2-en-1-imine?
The InChIKey is AISWKVNKXMEBJT-FPSABMFXSA-N. The full InChI is InChI=1S/C13H25N3.C9H10F2/c1-3-5-6-12(4-2)11-13(14)16-9-7-15-8-10-16;1-7-3-5-8(6-4-7)9(2,10)11/h11,14-15H,3-10H2,1-2H3;3-6H,1-2H3/b12-11-,14-13+;.
What are the key properties of 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-3-ethyl-1-piperazin-1-ylhept-2-en-1-imine?
1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-3-ethyl-1-piperazin-1-ylhept-2-en-1-imine has a molecular weight of 379.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-3-ethyl-1-piperazin-1-ylhept-2-en-1-imine is sourced from PubChem (CID 176922180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).