(2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride

C13H17ClF3NO — CID 171195272

IUPAC(2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride
SMILESCOc1cc(C(F)(F)F)ccc1[C@@H]1CCCCN1.Cl
InChIInChI=1S/C13H16F3NO.ClH/c1-18-12-8-9(13(14,15)16)5-6-10(12)11-4-2-3-7-17-11;/h5-6,8,11,17H,2-4,7H2,1H3;1H/t11-;/m0./s1
InChIKeyXNVADCJBSJJOJR-MERQFXBCSA-N
MW295.73 g/mol
LogP3.95
Rot. Bonds2

About (2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride

(2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride (PubChem CID 171195272) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is (2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride
PubChem CID171195272
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC Name(2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride
SMILESCOc1cc(C(F)(F)F)ccc1[C@@H]1CCCCN1.Cl
InChIInChI=1S/C13H16F3NO.ClH/c1-18-12-8-9(13(14,15)16)5-6-10(12)11-4-2-3-7-17-11;/h5-6,8,11,17H,2-4,7H2,1H3;1H/t11-;/m0./s1
InChIKeyXNVADCJBSJJOJR-MERQFXBCSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidine
CID 77131939
(2R)-2-(2,4-dimethoxyphenyl)piperidine;hydrochloride
CID 171195361
(2S)-2-(4-fluoro-2-methoxyphenyl)piperidine
CID 96773994
(2S)-2-(2,4-dimethoxyphenyl)piperidine
CID 7022848
2-[2-methyl-4-(trifluoromethyl)phenyl]pyrrolidine
CID 103693387
(2R)-2-[2-methoxy-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 171196183
2-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]piperidine
CID 117451731
(2R)-2-[2,4-bis(trifluoromethyl)phenyl]pyrrolidine
CID 171196029
2-(2,4,5-trimethoxyphenyl)azepane
CID 62543409
(2R)-2-(2,3,4-trimethoxyphenyl)piperidine;hydrochloride
CID 171195335
(2S)-2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 66519435
methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate
CID 125468644

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride?
The IUPAC name of (2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride (CID 171195272) is (2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride.
What is the SMILES notation for (2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride?
The canonical SMILES for (2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride is COc1cc(C(F)(F)F)ccc1[C@@H]1CCCCN1.Cl.
What is the InChIKey of (2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride?
The InChIKey is XNVADCJBSJJOJR-MERQFXBCSA-N. The full InChI is InChI=1S/C13H16F3NO.ClH/c1-18-12-8-9(13(14,15)16)5-6-10(12)11-4-2-3-7-17-11;/h5-6,8,11,17H,2-4,7H2,1H3;1H/t11-;/m0./s1.
What are the key properties of (2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride?
(2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride has a molecular weight of 295.73 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride is sourced from PubChem (CID 171195272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).