(3S,4S)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine;hydrochloride

C13H16Cl2F3NO — CID 140532857

IUPAC(3S,4S)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine;hydrochloride
SMILESC[C@@H]1CNCC[C@@H]1c1ccc(OC(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C13H15ClF3NO.ClH/c1-8-7-18-5-4-10(8)9-2-3-12(11(14)6-9)19-13(15,16)17;/h2-3,6,8,10,18H,4-5,7H2,1H3;1H/t8-,10+;/m1./s1
InChIKeyYQEWPOUFSHCXHD-SCYNACPDSA-N
MW330.18 g/mol
LogP4.37
Rot. Bonds2

About (3S,4S)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine;hydrochloride

(3S,4S)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine;hydrochloride (PubChem CID 140532857) has the molecular formula C13H16Cl2F3NO and a molecular weight of 330.18 g/mol. Its IUPAC name is (3S,4S)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine;hydrochloride
PubChem CID140532857
Molecular FormulaC13H16Cl2F3NO
Molecular Weight330.18 g/mol
Exact Mass329.06
IUPAC Name(3S,4S)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine;hydrochloride
SMILESC[C@@H]1CNCC[C@@H]1c1ccc(OC(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C13H15ClF3NO.ClH/c1-8-7-18-5-4-10(8)9-2-3-12(11(14)6-9)19-13(15,16)17;/h2-3,6,8,10,18H,4-5,7H2,1H3;1H/t8-,10+;/m1./s1
InChIKeyYQEWPOUFSHCXHD-SCYNACPDSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine;hydrochloride?
The IUPAC name of (3S,4S)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine;hydrochloride (CID 140532857) is (3S,4S)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine;hydrochloride.
What is the SMILES notation for (3S,4S)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine;hydrochloride?
The canonical SMILES for (3S,4S)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine;hydrochloride is C[C@@H]1CNCC[C@@H]1c1ccc(OC(F)(F)F)c(Cl)c1.Cl.
What is the InChIKey of (3S,4S)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine;hydrochloride?
The InChIKey is YQEWPOUFSHCXHD-SCYNACPDSA-N. The full InChI is InChI=1S/C13H15ClF3NO.ClH/c1-8-7-18-5-4-10(8)9-2-3-12(11(14)6-9)19-13(15,16)17;/h2-3,6,8,10,18H,4-5,7H2,1H3;1H/t8-,10+;/m1./s1.
What are the key properties of (3S,4S)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine;hydrochloride?
(3S,4S)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine;hydrochloride has a molecular weight of 330.18 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine;hydrochloride is sourced from PubChem (CID 140532857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).