2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C20H26F6N2O — CID 123190965

IUPAC2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC=Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C20H26F6N2O/c1-5-6-14-13-15(18(29,19(21,22)23)20(24,25)26)7-8-16(14)27-9-11-28(12-10-27)17(2,3)4/h5-8,13,29H,9-12H2,1-4H3
InChIKeyANMOHSQAXBLEHF-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.95
Rot. Bonds3

About 2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 123190965) has the molecular formula C20H26F6N2O and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID123190965
Molecular FormulaC20H26F6N2O
Molecular Weight424.43 g/mol
Exact Mass424.19
IUPAC Name2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC=Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C20H26F6N2O/c1-5-6-14-13-15(18(29,19(21,22)23)20(24,25)26)7-8-16(14)27-9-11-28(12-10-27)17(2,3)4/h5-8,13,29H,9-12H2,1-4H3
InChIKeyANMOHSQAXBLEHF-UHFFFAOYSA-N
XLogP4.95
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 123190965) is 2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC=Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is ANMOHSQAXBLEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6N2O/c1-5-6-14-13-15(18(29,19(21,22)23)20(24,25)26)7-8-16(14)27-9-11-28(12-10-27)17(2,3)4/h5-8,13,29H,9-12H2,1-4H3.
What are the key properties of 2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 424.43 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylpiperazin-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 123190965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).