2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine

C10H12F3NOS — CID 115632551

IUPAC2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
SMILESCS(=O)CCNCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H12F3NOS/c1-16(15)3-2-14-6-7-4-8(11)10(13)9(12)5-7/h4-5,14H,2-3,6H2,1H3
InChIKeyZAXZWHRCJZHHEF-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.57
Rot. Bonds5

About 2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine

2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine (PubChem CID 115632551) has the molecular formula C10H12F3NOS and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
PubChem CID115632551
Molecular FormulaC10H12F3NOS
Molecular Weight251.27 g/mol
Exact Mass251.06
IUPAC Name2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
SMILESCS(=O)CCNCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H12F3NOS/c1-16(15)3-2-14-6-7-4-8(11)10(13)9(12)5-7/h4-5,14H,2-3,6H2,1H3
InChIKeyZAXZWHRCJZHHEF-UHFFFAOYSA-N
XLogP1.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115702492
2,6-difluoro-4-[(3-methylsulfinylpropylamino)methyl]phenol
CID 113251430
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632650
N-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine
CID 104953724
N-[(2,3-difluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115632625
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115702494
N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 71930850
N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632527
N-[3-[(3,4,5-trifluorophenyl)methylamino]propyl]methanesulfonamide
CID 103643821
N-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine
CID 155699615
3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide
CID 63052426
N-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine
CID 115654099

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
The IUPAC name of 2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine (CID 115632551) is 2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine is CS(=O)CCNCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
The InChIKey is ZAXZWHRCJZHHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NOS/c1-16(15)3-2-14-6-7-4-8(11)10(13)9(12)5-7/h4-5,14H,2-3,6H2,1H3.
What are the key properties of 2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine has a molecular weight of 251.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 115632551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).