(1-benzylpiperidin-4-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride

C27H26ClF6NO — CID 19363750

IUPAC(1-benzylpiperidin-4-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride
SMILESCl.OC(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H25F6NO.ClH/c28-26(29,30)23-10-6-20(7-11-23)25(35,21-8-12-24(13-9-21)27(31,32)33)22-14-16-34(17-15-22)18-19-4-2-1-3-5-19;/h1-13,22,35H,14-18H2;1H
InChIKeyLFZLCWUBNFUERT-UHFFFAOYSA-N
MW529.95 g/mol
LogP7.29
Rot. Bonds5

About (1-benzylpiperidin-4-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride

(1-benzylpiperidin-4-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride (PubChem CID 19363750) has the molecular formula C27H26ClF6NO and a molecular weight of 529.95 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride
PubChem CID19363750
Molecular FormulaC27H26ClF6NO
Molecular Weight529.95 g/mol
Exact Mass529.16
IUPAC Name(1-benzylpiperidin-4-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride
SMILESCl.OC(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H25F6NO.ClH/c28-26(29,30)23-10-6-20(7-11-23)25(35,21-8-12-24(13-9-21)27(31,32)33)22-14-16-34(17-15-22)18-19-4-2-1-3-5-19;/h1-13,22,35H,14-18H2;1H
InChIKeyLFZLCWUBNFUERT-UHFFFAOYSA-N
XLogP7.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.95
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride?
The IUPAC name of (1-benzylpiperidin-4-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride (CID 19363750) is (1-benzylpiperidin-4-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride.
What is the SMILES notation for (1-benzylpiperidin-4-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride?
The canonical SMILES for (1-benzylpiperidin-4-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride is Cl.OC(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (1-benzylpiperidin-4-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride?
The InChIKey is LFZLCWUBNFUERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6NO.ClH/c28-26(29,30)23-10-6-20(7-11-23)25(35,21-8-12-24(13-9-21)27(31,32)33)22-14-16-34(17-15-22)18-19-4-2-1-3-5-19;/h1-13,22,35H,14-18H2;1H.
What are the key properties of (1-benzylpiperidin-4-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride?
(1-benzylpiperidin-4-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride has a molecular weight of 529.95 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride is sourced from PubChem (CID 19363750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).