4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidin-1-ium chloride

C14H19ClF3NO — CID 11392733

IUPAC4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidin-1-ium chloride
SMILESCOc1cc(CC2CC[NH2+]CC2)cc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C14H18F3NO.ClH/c1-19-13-8-11(6-10-2-4-18-5-3-10)7-12(9-13)14(15,16)17;/h7-10,18H,2-6H2,1H3;1H
InChIKeyIUQJEUIYNPDTLZ-UHFFFAOYSA-N
MW309.76 g/mol
LogP-0.77
Rot. Bonds3

About 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidin-1-ium chloride

4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidin-1-ium chloride (PubChem CID 11392733) has the molecular formula C14H19ClF3NO and a molecular weight of 309.76 g/mol. Its IUPAC name is 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidin-1-ium chloride.

Molecular Properties

Compound Name4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidin-1-ium chloride
PubChem CID11392733
Molecular FormulaC14H19ClF3NO
Molecular Weight309.76 g/mol
Exact Mass309.11
IUPAC Name4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidin-1-ium chloride
SMILESCOc1cc(CC2CC[NH2+]CC2)cc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C14H18F3NO.ClH/c1-19-13-8-11(6-10-2-4-18-5-3-10)7-12(9-13)14(15,16)17;/h7-10,18H,2-6H2,1H3;1H
InChIKeyIUQJEUIYNPDTLZ-UHFFFAOYSA-N
XLogP-0.77
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidin-1-ium chloride?
The IUPAC name of 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidin-1-ium chloride (CID 11392733) is 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidin-1-ium chloride.
What is the SMILES notation for 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidin-1-ium chloride?
The canonical SMILES for 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidin-1-ium chloride is COc1cc(CC2CC[NH2+]CC2)cc(C(F)(F)F)c1.[Cl-].
What is the InChIKey of 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidin-1-ium chloride?
The InChIKey is IUQJEUIYNPDTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO.ClH/c1-19-13-8-11(6-10-2-4-18-5-3-10)7-12(9-13)14(15,16)17;/h7-10,18H,2-6H2,1H3;1H.
What are the key properties of 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidin-1-ium chloride?
4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidin-1-ium chloride has a molecular weight of 309.76 g/mol, XLogP of -0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidin-1-ium chloride is sourced from PubChem (CID 11392733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).