(3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine

C16H23ClF3N2+ — CID 167488189

IUPAC(3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine
SMILESCN(C)[C@@]1(CCc2ccc(C(F)(F)F)c(Cl)c2)CCC[NH2+]C1
InChIInChI=1S/C16H22ClF3N2/c1-22(2)15(7-3-9-21-11-15)8-6-12-4-5-13(14(17)10-12)16(18,19)20/h4-5,10,21H,3,6-9,11H2,1-2H3/p+1/t15-/m1/s1
InChIKeyWEAGWAWNLZOKHO-OAHLLOKOSA-O
MW335.82 g/mol
LogP2.95
Rot. Bonds4

About (3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine

(3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine (PubChem CID 167488189) has the molecular formula C16H23ClF3N2+ and a molecular weight of 335.82 g/mol. Its IUPAC name is (3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine.

Molecular Properties

Compound Name(3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine
PubChem CID167488189
Molecular FormulaC16H23ClF3N2+
Molecular Weight335.82 g/mol
Exact Mass335.15
IUPAC Name(3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine
SMILESCN(C)[C@@]1(CCc2ccc(C(F)(F)F)c(Cl)c2)CCC[NH2+]C1
InChIInChI=1S/C16H22ClF3N2/c1-22(2)15(7-3-9-21-11-15)8-6-12-4-5-13(14(17)10-12)16(18,19)20/h4-5,10,21H,3,6-9,11H2,1-2H3/p+1/t15-/m1/s1
InChIKeyWEAGWAWNLZOKHO-OAHLLOKOSA-O
XLogP2.95
TPSA19.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine?
The IUPAC name of (3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine (CID 167488189) is (3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine.
What is the SMILES notation for (3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine?
The canonical SMILES for (3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine is CN(C)[C@@]1(CCc2ccc(C(F)(F)F)c(Cl)c2)CCC[NH2+]C1.
What is the InChIKey of (3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine?
The InChIKey is WEAGWAWNLZOKHO-OAHLLOKOSA-O. The full InChI is InChI=1S/C16H22ClF3N2/c1-22(2)15(7-3-9-21-11-15)8-6-12-4-5-13(14(17)10-12)16(18,19)20/h4-5,10,21H,3,6-9,11H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of (3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine?
(3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine has a molecular weight of 335.82 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine is sourced from PubChem (CID 167488189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).