4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid

C14H17ClF3NO3 — CID 46840090

IUPAC4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1ccc(Cl)cc1CN1CCCCC1
InChIInChI=1S/C12H16ClNO.C2HF3O2/c13-11-4-5-12(15)10(8-11)9-14-6-2-1-3-7-14;3-2(4,5)1(6)7/h4-5,8,15H,1-3,6-7,9H2;(H,6,7)
InChIKeyIVDAXJSMOJOAMG-UHFFFAOYSA-N
MW339.74 g/mol
LogP3.66
Rot. Bonds2

About 4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid

4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 46840090) has the molecular formula C14H17ClF3NO3 and a molecular weight of 339.74 g/mol. Its IUPAC name is 4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid
PubChem CID46840090
Molecular FormulaC14H17ClF3NO3
Molecular Weight339.74 g/mol
Exact Mass339.08
IUPAC Name4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1ccc(Cl)cc1CN1CCCCC1
InChIInChI=1S/C12H16ClNO.C2HF3O2/c13-11-4-5-12(15)10(8-11)9-14-6-2-1-3-7-14;3-2(4,5)1(6)7/h4-5,8,15H,1-3,6-7,9H2;(H,6,7)
InChIKeyIVDAXJSMOJOAMG-UHFFFAOYSA-N
XLogP3.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.74
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71536047
1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071786
5-chloro-2-(piperidin-1-ylmethyl)benzoic acid
CID 117220873
5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220861
4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
CID 46840136
4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid)
CID 46907950
4-[(Z)-2-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-(piperidin-1-ylmethyl)phenol
CID 46240407
1,3-bis[(5-chloro-2-hydroxyphenyl)methyl]imidazolidin-2-one
CID 23940858
(2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one
CID 92858021
4-[(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(piperidin-1-ylmethyl)phenol
CID 46240602
N-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 12883574

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid (CID 46840090) is 4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.Oc1ccc(Cl)cc1CN1CCCCC1.
What is the InChIKey of 4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is IVDAXJSMOJOAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO.C2HF3O2/c13-11-4-5-12(15)10(8-11)9-14-6-2-1-3-7-14;3-2(4,5)1(6)7/h4-5,8,15H,1-3,6-7,9H2;(H,6,7).
What are the key properties of 4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid?
4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 339.74 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46840090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).