N-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid

C11H15F4NO3S2 — CID 171928760

IUPACN-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid
SMILESCSC(C)NCc1ccc(F)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H14FNS.CHF3O3S/c1-8(13-2)12-7-9-3-5-10(11)6-4-9;2-1(3,4)8(5,6)7/h3-6,8,12H,7H2,1-2H3;(H,5,6,7)
InChIKeyYDLGPZFJNKRLBX-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.02
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid

N-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid (PubChem CID 171928760) has the molecular formula C11H15F4NO3S2 and a molecular weight of 349.37 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid
PubChem CID171928760
Molecular FormulaC11H15F4NO3S2
Molecular Weight349.37 g/mol
Exact Mass349.04
IUPAC NameN-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid
SMILESCSC(C)NCc1ccc(F)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H14FNS.CHF3O3S/c1-8(13-2)12-7-9-3-5-10(11)6-4-9;2-1(3,4)8(5,6)7/h3-6,8,12H,7H2,1-2H3;(H,5,6,7)
InChIKeyYDLGPZFJNKRLBX-UHFFFAOYSA-N
XLogP3.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 115626076
1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 118957862
(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 118957859
2-[(4-fluorophenyl)methylamino]-N-propan-2-ylpropanamide
CID 43084839
(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid
CID 69228997
4-[1-[(4-fluorophenyl)methylamino]ethyl]phenol
CID 43194830
3-[(4-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 111469148
2-[(4-fluorophenyl)methylamino]-3-hydroxybutanoic acid
CID 82364357
(1S)-1-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 28623639
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450
(2S)-N-[(4-fluorophenyl)methyl]-2-methylsulfonylpropanamide
CID 51946192
N-[(4-fluorophenyl)methyl]-2-(propan-2-ylamino)ethanesulfonamide
CID 54973798

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid (CID 171928760) is N-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid is CSC(C)NCc1ccc(F)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid?
The InChIKey is YDLGPZFJNKRLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNS.CHF3O3S/c1-8(13-2)12-7-9-3-5-10(11)6-4-9;2-1(3,4)8(5,6)7/h3-6,8,12H,7H2,1-2H3;(H,5,6,7).
What are the key properties of N-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid?
N-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid has a molecular weight of 349.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine;trifluoromethanesulfonic acid is sourced from PubChem (CID 171928760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).