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

C19H29F2N3 — CID 176921679

IUPAC1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-2-methyl-1-piperazin-1-ylpent-2-en-1-imine
SMILESCc1ccc(C(C)(F)F)cc1.[H]/N=C(C(\C)=C/CC)/N1CCNCC1
InChIInChI=1S/C10H19N3.C9H10F2/c1-3-4-9(2)10(11)13-7-5-12-6-8-13;1-7-3-5-8(6-4-7)9(2,10)11/h4,11-12H,3,5-8H2,1-2H3;3-6H,1-2H3/b9-4-,11-10+;
InChIKeyZCIDYZJDPPXZEX-AFLSZMNUSA-N
MW337.46 g/mol
LogP4.33
Rot. Bonds3

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

1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-2-methyl-1-piperazin-1-ylpent-2-en-1-imine (PubChem CID 176921679) has the molecular formula C19H29F2N3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-2-methyl-1-piperazin-1-ylpent-2-en-1-imine.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-2-methyl-1-piperazin-1-ylpent-2-en-1-imine
PubChem CID176921679
Molecular FormulaC19H29F2N3
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-2-methyl-1-piperazin-1-ylpent-2-en-1-imine
SMILESCc1ccc(C(C)(F)F)cc1.[H]/N=C(C(\C)=C/CC)/N1CCNCC1
InChIInChI=1S/C10H19N3.C9H10F2/c1-3-4-9(2)10(11)13-7-5-12-6-8-13;1-7-3-5-8(6-4-7)9(2,10)11/h4,11-12H,3,5-8H2,1-2H3;3-6H,1-2H3/b9-4-,11-10+;
InChIKeyZCIDYZJDPPXZEX-AFLSZMNUSA-N
XLogP4.33
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.33
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'}

Analyze 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-2-methyl-1-piperazin-1-ylpent-2-en-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-2-methyl-1-piperazin-1-ylpent-2-en-1-imine?
The IUPAC name of 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-2-methyl-1-piperazin-1-ylpent-2-en-1-imine (CID 176921679) is 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-2-methyl-1-piperazin-1-ylpent-2-en-1-imine.
What is the SMILES notation for 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-2-methyl-1-piperazin-1-ylpent-2-en-1-imine?
The canonical SMILES for 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-2-methyl-1-piperazin-1-ylpent-2-en-1-imine is Cc1ccc(C(C)(F)F)cc1.[H]/N=C(C(\C)=C/CC)/N1CCNCC1.
What is the InChIKey of 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-2-methyl-1-piperazin-1-ylpent-2-en-1-imine?
The InChIKey is ZCIDYZJDPPXZEX-AFLSZMNUSA-N. The full InChI is InChI=1S/C10H19N3.C9H10F2/c1-3-4-9(2)10(11)13-7-5-12-6-8-13;1-7-3-5-8(6-4-7)9(2,10)11/h4,11-12H,3,5-8H2,1-2H3;3-6H,1-2H3/b9-4-,11-10+;.
What are the key properties of 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-2-methyl-1-piperazin-1-ylpent-2-en-1-imine?
1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-2-methyl-1-piperazin-1-ylpent-2-en-1-imine has a molecular weight of 337.46 g/mol, XLogP of 4.33, 3 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)-2-methyl-1-piperazin-1-ylpent-2-en-1-imine is sourced from PubChem (CID 176921679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).