1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol

C14H16F6N2O — CID 86670311

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol
SMILESC[C@@H]1CN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCN1
InChIInChI=1S/C14H16F6N2O/c1-9-8-22(7-6-21-9)11-4-2-10(3-5-11)12(23,13(15,16)17)14(18,19)20/h2-5,9,21,23H,6-8H2,1H3/t9-/m1/s1
InChIKeyXFNAZJABIYOHRO-SECBINFHSA-N
MW342.28 g/mol
LogP2.80
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 86670311) has the molecular formula C14H16F6N2O and a molecular weight of 342.28 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID86670311
Molecular FormulaC14H16F6N2O
Molecular Weight342.28 g/mol
Exact Mass342.12
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol
SMILESC[C@@H]1CN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCN1
InChIInChI=1S/C14H16F6N2O/c1-9-8-22(7-6-21-9)11-4-2-10(3-5-11)12(23,13(15,16)17)14(18,19)20/h2-5,9,21,23H,6-8H2,1H3/t9-/m1/s1
InChIKeyXFNAZJABIYOHRO-SECBINFHSA-N
XLogP2.80
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.80
H-Bond Donors ≤ 52
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 1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol (CID 86670311) is 1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol is C[C@@H]1CN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCN1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is XFNAZJABIYOHRO-SECBINFHSA-N. The full InChI is InChI=1S/C14H16F6N2O/c1-9-8-22(7-6-21-9)11-4-2-10(3-5-11)12(23,13(15,16)17)14(18,19)20/h2-5,9,21,23H,6-8H2,1H3/t9-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 342.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 86670311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).