2-[2,4-bis(trifluoromethyl)phenyl]-4-(4-phenylpiperidin-4-yl)butan-2-ol

C23H25F6NO — CID 139710546

IUPAC2-[2,4-bis(trifluoromethyl)phenyl]-4-(4-phenylpiperidin-4-yl)butan-2-ol
SMILESCC(O)(CCC1(c2ccccc2)CCNCC1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C23H25F6NO/c1-20(31,18-8-7-17(22(24,25)26)15-19(18)23(27,28)29)9-10-21(11-13-30-14-12-21)16-5-3-2-4-6-16/h2-8,15,30-31H,9-14H2,1H3
InChIKeyXLSDEIRRNXGDNN-UHFFFAOYSA-N
MW445.45 g/mol
LogP6.03
Rot. Bonds5

About 2-[2,4-bis(trifluoromethyl)phenyl]-4-(4-phenylpiperidin-4-yl)butan-2-ol

2-[2,4-bis(trifluoromethyl)phenyl]-4-(4-phenylpiperidin-4-yl)butan-2-ol (PubChem CID 139710546) has the molecular formula C23H25F6NO and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]-4-(4-phenylpiperidin-4-yl)butan-2-ol.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)phenyl]-4-(4-phenylpiperidin-4-yl)butan-2-ol
PubChem CID139710546
Molecular FormulaC23H25F6NO
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC Name2-[2,4-bis(trifluoromethyl)phenyl]-4-(4-phenylpiperidin-4-yl)butan-2-ol
SMILESCC(O)(CCC1(c2ccccc2)CCNCC1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C23H25F6NO/c1-20(31,18-8-7-17(22(24,25)26)15-19(18)23(27,28)29)9-10-21(11-13-30-14-12-21)16-5-3-2-4-6-16/h2-8,15,30-31H,9-14H2,1H3
InChIKeyXLSDEIRRNXGDNN-UHFFFAOYSA-N
XLogP6.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-4-(4-phenylpiperidin-4-yl)butan-2-ol?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-4-(4-phenylpiperidin-4-yl)butan-2-ol (CID 139710546) is 2-[2,4-bis(trifluoromethyl)phenyl]-4-(4-phenylpiperidin-4-yl)butan-2-ol.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)phenyl]-4-(4-phenylpiperidin-4-yl)butan-2-ol?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)phenyl]-4-(4-phenylpiperidin-4-yl)butan-2-ol is CC(O)(CCC1(c2ccccc2)CCNCC1)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)phenyl]-4-(4-phenylpiperidin-4-yl)butan-2-ol?
The InChIKey is XLSDEIRRNXGDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6NO/c1-20(31,18-8-7-17(22(24,25)26)15-19(18)23(27,28)29)9-10-21(11-13-30-14-12-21)16-5-3-2-4-6-16/h2-8,15,30-31H,9-14H2,1H3.
What are the key properties of 2-[2,4-bis(trifluoromethyl)phenyl]-4-(4-phenylpiperidin-4-yl)butan-2-ol?
2-[2,4-bis(trifluoromethyl)phenyl]-4-(4-phenylpiperidin-4-yl)butan-2-ol has a molecular weight of 445.45 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(trifluoromethyl)phenyl]-4-(4-phenylpiperidin-4-yl)butan-2-ol is sourced from PubChem (CID 139710546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).