(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine

C14H17F6NS — CID 142869597

IUPAC(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine
SMILESCSC(C)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H17F6NS/c1-8(21(3)9(2)22-4)10-5-11(13(15,16)17)7-12(6-10)14(18,19)20/h5-9H,1-4H3/t8-,9?/m0/s1
InChIKeyQPBYUPOXKJVYOF-IENPIDJESA-N
MW345.35 g/mol
LogP5.43
Rot. Bonds4

About (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine (PubChem CID 142869597) has the molecular formula C14H17F6NS and a molecular weight of 345.35 g/mol. Its IUPAC name is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine
PubChem CID142869597
Molecular FormulaC14H17F6NS
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine
SMILESCSC(C)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H17F6NS/c1-8(21(3)9(2)22-4)10-5-11(13(15,16)17)7-12(6-10)14(18,19)20/h5-9H,1-4H3/t8-,9?/m0/s1
InChIKeyQPBYUPOXKJVYOF-IENPIDJESA-N
XLogP5.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.35
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine?
The IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine (CID 142869597) is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine.
What is the SMILES notation for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine?
The canonical SMILES for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine is CSC(C)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine?
The InChIKey is QPBYUPOXKJVYOF-IENPIDJESA-N. The full InChI is InChI=1S/C14H17F6NS/c1-8(21(3)9(2)22-4)10-5-11(13(15,16)17)7-12(6-10)14(18,19)20/h5-9H,1-4H3/t8-,9?/m0/s1.
What are the key properties of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine?
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine has a molecular weight of 345.35 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine is sourced from PubChem (CID 142869597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).