2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride

C22H27ClF3NO — CID 122184324

IUPAC2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride
SMILESCl.Oc1ccc(CCCc2ccc(C(F)(F)F)cc2)cc1CN1CCCCC1
InChIInChI=1S/C22H26F3NO.ClH/c23-22(24,25)20-10-7-17(8-11-20)5-4-6-18-9-12-21(27)19(15-18)16-26-13-2-1-3-14-26;/h7-12,15,27H,1-6,13-14,16H2;1H
InChIKeyMVAYPECUMXFBIF-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.99
Rot. Bonds6

About 2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride

2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride (PubChem CID 122184324) has the molecular formula C22H27ClF3NO and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride
PubChem CID122184324
Molecular FormulaC22H27ClF3NO
Molecular Weight413.91 g/mol
Exact Mass413.17
IUPAC Name2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride
SMILESCl.Oc1ccc(CCCc2ccc(C(F)(F)F)cc2)cc1CN1CCCCC1
InChIInChI=1S/C22H26F3NO.ClH/c23-22(24,25)20-10-7-17(8-11-20)5-4-6-18-9-12-21(27)19(15-18)16-26-13-2-1-3-14-26;/h7-12,15,27H,1-6,13-14,16H2;1H
InChIKeyMVAYPECUMXFBIF-UHFFFAOYSA-N
XLogP5.99
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-ethylphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol
CID 122184327
(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 122185105
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid
CID 58734126
1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine
CID 11952114
4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid
CID 46840090
4-[(Z)-2-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-(piperidin-1-ylmethyl)phenol
CID 46240407
4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1098143
4-[(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(piperidin-1-ylmethyl)phenol
CID 46240602
4-[3-(dimethylamino)propyl]-2-(morpholin-4-ylmethyl)phenol
CID 170866768
4-(azepan-1-ylmethyl)-2-fluorophenol
CID 107693924
4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
CID 102417416

Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride?
The IUPAC name of 2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride (CID 122184324) is 2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride.
What is the SMILES notation for 2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride?
The canonical SMILES for 2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride is Cl.Oc1ccc(CCCc2ccc(C(F)(F)F)cc2)cc1CN1CCCCC1.
What is the InChIKey of 2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride?
The InChIKey is MVAYPECUMXFBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO.ClH/c23-22(24,25)20-10-7-17(8-11-20)5-4-6-18-9-12-21(27)19(15-18)16-26-13-2-1-3-14-26;/h7-12,15,27H,1-6,13-14,16H2;1H.
What are the key properties of 2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride?
2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride has a molecular weight of 413.91 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride is sourced from PubChem (CID 122184324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).