1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride

C21H29ClF3NO — CID 110185389

IUPAC1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride
SMILESFC(F)(F)c1cccc(C(OCC[NH+]2CCCCC2)=C2CCCCC2)c1.[Cl-]
InChIInChI=1S/C21H28F3NO.ClH/c22-21(23,24)19-11-7-10-18(16-19)20(17-8-3-1-4-9-17)26-15-14-25-12-5-2-6-13-25;/h7,10-11,16H,1-6,8-9,12-15H2;1H
InChIKeyICBUJVDUJBTLIK-UHFFFAOYSA-N
MW403.92 g/mol
LogP1.47
Rot. Bonds5

About 1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride

1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride (PubChem CID 110185389) has the molecular formula C21H29ClF3NO and a molecular weight of 403.92 g/mol. Its IUPAC name is 1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride.

Molecular Properties

Compound Name1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride
PubChem CID110185389
Molecular FormulaC21H29ClF3NO
Molecular Weight403.92 g/mol
Exact Mass403.19
IUPAC Name1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride
SMILESFC(F)(F)c1cccc(C(OCC[NH+]2CCCCC2)=C2CCCCC2)c1.[Cl-]
InChIInChI=1S/C21H28F3NO.ClH/c22-21(23,24)19-11-7-10-18(16-19)20(17-8-3-1-4-9-17)26-15-14-25-12-5-2-6-13-25;/h7,10-11,16H,1-6,8-9,12-15H2;1H
InChIKeyICBUJVDUJBTLIK-UHFFFAOYSA-N
XLogP1.47
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7231300
2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8895949
3-(2-piperidin-1-ium-1-ylethoxy)benzoate
CID 42258988
1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide
CID 159675802
1-benzyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]piperazine-1,4-diium
CID 2231663
N-[3-(2-aminoethoxy)propyl]-3-(trifluoromethyl)benzamide
CID 106307969
N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide
CID 7346548
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid
CID 126727259
(1-methoxycycloheptyl)-[3-(trifluoromethyl)phenyl]methanone
CID 116750643
octadecyl 3-(trifluoromethyl)benzoate
CID 605694

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride?
The IUPAC name of 1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride (CID 110185389) is 1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride.
What is the SMILES notation for 1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride?
The canonical SMILES for 1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride is FC(F)(F)c1cccc(C(OCC[NH+]2CCCCC2)=C2CCCCC2)c1.[Cl-].
What is the InChIKey of 1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride?
The InChIKey is ICBUJVDUJBTLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3NO.ClH/c22-21(23,24)19-11-7-10-18(16-19)20(17-8-3-1-4-9-17)26-15-14-25-12-5-2-6-13-25;/h7,10-11,16H,1-6,8-9,12-15H2;1H.
What are the key properties of 1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride?
1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride has a molecular weight of 403.92 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride is sourced from PubChem (CID 110185389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).