1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol

C26H26ClF3NO+ — CID 57173958

IUPAC1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol
SMILESC[N+]1(C(c2ccccc2)c2ccccc2)CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H26ClF3NO/c1-31(24(19-8-4-2-5-9-19)20-10-6-3-7-11-20)16-14-25(32,15-17-31)21-12-13-23(27)22(18-21)26(28,29)30/h2-13,18,24,32H,14-17H2,1H3/q+1
InChIKeyKYPQTBQLRMEIHK-UHFFFAOYSA-N
MW460.95 g/mol
LogP6.58
Rot. Bonds4

About 1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol

1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol (PubChem CID 57173958) has the molecular formula C26H26ClF3NO+ and a molecular weight of 460.95 g/mol. Its IUPAC name is 1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol
PubChem CID57173958
Molecular FormulaC26H26ClF3NO+
Molecular Weight460.95 g/mol
Exact Mass460.16
IUPAC Name1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol
SMILESC[N+]1(C(c2ccccc2)c2ccccc2)CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H26ClF3NO/c1-31(24(19-8-4-2-5-9-19)20-10-6-3-7-11-20)16-14-25(32,15-17-31)21-12-13-23(27)22(18-21)26(28,29)30/h2-13,18,24,32H,14-17H2,1H3/q+1
InChIKeyKYPQTBQLRMEIHK-UHFFFAOYSA-N
XLogP6.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.95
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol?
The IUPAC name of 1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol (CID 57173958) is 1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol.
What is the SMILES notation for 1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol?
The canonical SMILES for 1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol is C[N+]1(C(c2ccccc2)c2ccccc2)CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol?
The InChIKey is KYPQTBQLRMEIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3NO/c1-31(24(19-8-4-2-5-9-19)20-10-6-3-7-11-20)16-14-25(32,15-17-31)21-12-13-23(27)22(18-21)26(28,29)30/h2-13,18,24,32H,14-17H2,1H3/q+1.
What are the key properties of 1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol?
1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol has a molecular weight of 460.95 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylpiperidin-1-ium-4-ol is sourced from PubChem (CID 57173958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).