(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid

C17H17F6NO3S — CID 10137477

IUPAC(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid
SMILESC[C@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H9F6N.C7H8O3S/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,17H2,1H3;2-5H,1H3,(H,8,9,10)/t5-;/m0./s1
InChIKeyGWYPZIQRIIXMOC-JEDNCBNOSA-N
MW429.38 g/mol
LogP4.99
Rot. Bonds2

About (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid (PubChem CID 10137477) has the molecular formula C17H17F6NO3S and a molecular weight of 429.38 g/mol. Its IUPAC name is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid
PubChem CID10137477
Molecular FormulaC17H17F6NO3S
Molecular Weight429.38 g/mol
Exact Mass429.08
IUPAC Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid
SMILESC[C@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H9F6N.C7H8O3S/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,17H2,1H3;2-5H,1H3,(H,8,9,10)/t5-;/m0./s1
InChIKeyGWYPZIQRIIXMOC-JEDNCBNOSA-N
XLogP4.99
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine
CID 131846128
1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate
CID 171921054
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
4-methylbenzenesulfonic acid;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine
CID 131846127
2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid
CID 175571921
benzene;4-methylbenzenesulfonic acid
CID 22637252
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid?
The IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid (CID 10137477) is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid.
What is the SMILES notation for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid?
The canonical SMILES for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid is C[C@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid?
The InChIKey is GWYPZIQRIIXMOC-JEDNCBNOSA-N. The full InChI is InChI=1S/C10H9F6N.C7H8O3S/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,17H2,1H3;2-5H,1H3,(H,8,9,10)/t5-;/m0./s1.
What are the key properties of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid?
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid has a molecular weight of 429.38 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 10137477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).