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

C20H31F2N3 — CID 176922098

IUPAC1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhept-2-en-1-imine
SMILESCc1ccc(C(C)(F)F)cc1.[H]/N=C(\C=C/CCCC)N1CCNCC1
InChIInChI=1S/C11H21N3.C9H10F2/c1-2-3-4-5-6-11(12)14-9-7-13-8-10-14;1-7-3-5-8(6-4-7)9(2,10)11/h5-6,12-13H,2-4,7-10H2,1H3;3-6H,1-2H3/b6-5-,12-11+;
InChIKeyPZGJSORKGNFHSI-DCFFVRNSSA-N
MW351.49 g/mol
LogP4.72
Rot. Bonds5

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

1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhept-2-en-1-imine (PubChem CID 176922098) has the molecular formula C20H31F2N3 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhept-2-en-1-imine.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhept-2-en-1-imine
PubChem CID176922098
Molecular FormulaC20H31F2N3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhept-2-en-1-imine
SMILESCc1ccc(C(C)(F)F)cc1.[H]/N=C(\C=C/CCCC)N1CCNCC1
InChIInChI=1S/C11H21N3.C9H10F2/c1-2-3-4-5-6-11(12)14-9-7-13-8-10-14;1-7-3-5-8(6-4-7)9(2,10)11/h5-6,12-13H,2-4,7-10H2,1H3;3-6H,1-2H3/b6-5-,12-11+;
InChIKeyPZGJSORKGNFHSI-DCFFVRNSSA-N
XLogP4.72
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-1-piperazin-1-ylhept-2-en-1-imine?
The IUPAC name of 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhept-2-en-1-imine (CID 176922098) is 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhept-2-en-1-imine.
What is the SMILES notation for 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhept-2-en-1-imine?
The canonical SMILES for 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhept-2-en-1-imine is Cc1ccc(C(C)(F)F)cc1.[H]/N=C(\C=C/CCCC)N1CCNCC1.
What is the InChIKey of 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhept-2-en-1-imine?
The InChIKey is PZGJSORKGNFHSI-DCFFVRNSSA-N. The full InChI is InChI=1S/C11H21N3.C9H10F2/c1-2-3-4-5-6-11(12)14-9-7-13-8-10-14;1-7-3-5-8(6-4-7)9(2,10)11/h5-6,12-13H,2-4,7-10H2,1H3;3-6H,1-2H3/b6-5-,12-11+;.
What are the key properties of 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhept-2-en-1-imine?
1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhept-2-en-1-imine has a molecular weight of 351.49 g/mol, XLogP of 4.72, 5 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)-1-piperazin-1-ylhept-2-en-1-imine is sourced from PubChem (CID 176922098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).