(3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride

C13H16ClF4NO — CID 162471999

IUPAC(3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride
SMILESCOc1cc(C(F)(F)F)c(F)cc1[C@@H]1CCCNC1.Cl
InChIInChI=1S/C13H15F4NO.ClH/c1-19-12-6-10(13(15,16)17)11(14)5-9(12)8-3-2-4-18-7-8;/h5-6,8,18H,2-4,7H2,1H3;1H/t8-;/m1./s1
InChIKeyGWUGGBCCKVMKEV-DDWIOCJRSA-N
MW313.72 g/mol
LogP3.74
Rot. Bonds2

About (3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride

(3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride (PubChem CID 162471999) has the molecular formula C13H16ClF4NO and a molecular weight of 313.72 g/mol. Its IUPAC name is (3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride
PubChem CID162471999
Molecular FormulaC13H16ClF4NO
Molecular Weight313.72 g/mol
Exact Mass313.09
IUPAC Name(3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride
SMILESCOc1cc(C(F)(F)F)c(F)cc1[C@@H]1CCCNC1.Cl
InChIInChI=1S/C13H15F4NO.ClH/c1-19-12-6-10(13(15,16)17)11(14)5-9(12)8-3-2-4-18-7-8;/h5-6,8,18H,2-4,7H2,1H3;1H/t8-;/m1./s1
InChIKeyGWUGGBCCKVMKEV-DDWIOCJRSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-ethyl-4-fluoro-2-methoxyphenyl)piperidine
CID 117347386
3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine
CID 117439944
(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine
CID 96674039
(3R)-3-(4-bromo-2,5-dimethoxyphenyl)piperidine
CID 94713053
(3S)-3-(4-bromo-2,5-dimethoxyphenyl)piperidine
CID 94713052
3-(5-fluoro-2-methoxy-4-methylphenyl)pyrrolidine
CID 84676979
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]piperidine
CID 117430926
(3S)-3-(5-chloro-2-methoxyphenyl)piperidine
CID 94259889
3-[5-(2-fluoropropan-2-yl)-2,4-dimethoxyphenyl]pyrrolidine
CID 117421917
3-(4-fluoro-3,5-dimethoxyphenyl)piperidine
CID 84799696
(3R)-3-(3,4-difluoro-5-methoxyphenyl)piperidine
CID 99945845
(3S)-3-(2,3-difluoro-4-methoxyphenyl)piperidine
CID 99945848

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride?
The IUPAC name of (3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride (CID 162471999) is (3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride.
What is the SMILES notation for (3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride?
The canonical SMILES for (3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride is COc1cc(C(F)(F)F)c(F)cc1[C@@H]1CCCNC1.Cl.
What is the InChIKey of (3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride?
The InChIKey is GWUGGBCCKVMKEV-DDWIOCJRSA-N. The full InChI is InChI=1S/C13H15F4NO.ClH/c1-19-12-6-10(13(15,16)17)11(14)5-9(12)8-3-2-4-18-7-8;/h5-6,8,18H,2-4,7H2,1H3;1H/t8-;/m1./s1.
What are the key properties of (3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride?
(3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride has a molecular weight of 313.72 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride is sourced from PubChem (CID 162471999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).