N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C11H13ClF3NS — CID 106427292

IUPACN-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1cc(Cl)ccc1CNCCSC(F)(F)F
InChIInChI=1S/C11H13ClF3NS/c1-8-6-10(12)3-2-9(8)7-16-4-5-17-11(13,14)15/h2-3,6,16H,4-5,7H2,1H3
InChIKeyBMEKMNGQRAXZOE-UHFFFAOYSA-N
MW283.75 g/mol
LogP3.99
Rot. Bonds5

About N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106427292) has the molecular formula C11H13ClF3NS and a molecular weight of 283.75 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106427292
Molecular FormulaC11H13ClF3NS
Molecular Weight283.75 g/mol
Exact Mass283.04
IUPAC NameN-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1cc(Cl)ccc1CNCCSC(F)(F)F
InChIInChI=1S/C11H13ClF3NS/c1-8-6-10(12)3-2-9(8)7-16-4-5-17-11(13,14)15/h2-3,6,16H,4-5,7H2,1H3
InChIKeyBMEKMNGQRAXZOE-UHFFFAOYSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 104853896
N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 75529958
3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol
CID 104853816
N-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615669
3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide
CID 114075417
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 103765794
1-(4-chloro-2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 104853852
N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615591
1-[(4-chloro-2-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 104854183
2-fluoro-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]phenol
CID 103948161
N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 104854071
3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile
CID 113278166

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 106427292) is N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is Cc1cc(Cl)ccc1CNCCSC(F)(F)F.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is BMEKMNGQRAXZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NS/c1-8-6-10(12)3-2-9(8)7-16-4-5-17-11(13,14)15/h2-3,6,16H,4-5,7H2,1H3.
What are the key properties of N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 283.75 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106427292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).