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

C19H29F2N3 — CID 176921341

IUPAC1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhex-2-en-1-imine
SMILESCc1ccc(C(C)(F)F)cc1.[H]/N=C(\C=C/CCC)N1CCNCC1
InChIInChI=1S/C10H19N3.C9H10F2/c1-2-3-4-5-10(11)13-8-6-12-7-9-13;1-7-3-5-8(6-4-7)9(2,10)11/h4-5,11-12H,2-3,6-9H2,1H3;3-6H,1-2H3/b5-4-,11-10+;
InChIKeyNATFXUHAYMMRHP-ZSPXHDMLSA-N
MW337.46 g/mol
LogP4.33
Rot. Bonds4

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

1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhex-2-en-1-imine (PubChem CID 176921341) 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)-1-piperazin-1-ylhex-2-en-1-imine.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhex-2-en-1-imine
PubChem CID176921341
Molecular FormulaC19H29F2N3
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhex-2-en-1-imine
SMILESCc1ccc(C(C)(F)F)cc1.[H]/N=C(\C=C/CCC)N1CCNCC1
InChIInChI=1S/C10H19N3.C9H10F2/c1-2-3-4-5-10(11)13-8-6-12-7-9-13;1-7-3-5-8(6-4-7)9(2,10)11/h4-5,11-12H,2-3,6-9H2,1H3;3-6H,1-2H3/b5-4-,11-10+;
InChIKeyNATFXUHAYMMRHP-ZSPXHDMLSA-N
XLogP4.33
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhex-2-en-1-imine?
The IUPAC name of 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhex-2-en-1-imine (CID 176921341) is 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhex-2-en-1-imine.
What is the SMILES notation for 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhex-2-en-1-imine?
The canonical SMILES for 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhex-2-en-1-imine is Cc1ccc(C(C)(F)F)cc1.[H]/N=C(\C=C/CCC)N1CCNCC1.
What is the InChIKey of 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhex-2-en-1-imine?
The InChIKey is NATFXUHAYMMRHP-ZSPXHDMLSA-N. The full InChI is InChI=1S/C10H19N3.C9H10F2/c1-2-3-4-5-10(11)13-8-6-12-7-9-13;1-7-3-5-8(6-4-7)9(2,10)11/h4-5,11-12H,2-3,6-9H2,1H3;3-6H,1-2H3/b5-4-,11-10+;.
What are the key properties of 1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhex-2-en-1-imine?
1-(1,1-difluoroethyl)-4-methylbenzene;(Z)-1-piperazin-1-ylhex-2-en-1-imine has a molecular weight of 337.46 g/mol, XLogP of 4.33, 4 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-ylhex-2-en-1-imine is sourced from PubChem (CID 176921341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).