N-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine

C12H16F3NS — CID 71648546

IUPACN-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine
SMILESCSc1ccc(CN(C(C)C)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NS/c1-9(2)16(12(13,14)15)8-10-4-6-11(17-3)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyGFCUDJIIBFGUNA-UHFFFAOYSA-N
MW263.33 g/mol
LogP4.14
Rot. Bonds4

About N-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine

N-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine (PubChem CID 71648546) has the molecular formula C12H16F3NS and a molecular weight of 263.33 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine
PubChem CID71648546
Molecular FormulaC12H16F3NS
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine
SMILESCSc1ccc(CN(C(C)C)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NS/c1-9(2)16(12(13,14)15)8-10-4-6-11(17-3)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyGFCUDJIIBFGUNA-UHFFFAOYSA-N
XLogP4.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone
CID 71632849
N'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 66568276
2,2,2-trifluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62734863
1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine
CID 84698548
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetic acid
CID 43386086
N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 30326989
2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 43346484
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 49237408
1-ethyl-4-methylsulfanylbenzene
CID 142218139
1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide
CID 154379729
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine
CID 112693648
N-methyl-N-[1-(4-methylsulfanylphenyl)propan-2-yl]hydroxylamine
CID 44613190

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine (CID 71648546) is N-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine is CSc1ccc(CN(C(C)C)C(F)(F)F)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine?
The InChIKey is GFCUDJIIBFGUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS/c1-9(2)16(12(13,14)15)8-10-4-6-11(17-3)7-5-10/h4-7,9H,8H2,1-3H3.
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine?
N-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine has a molecular weight of 263.33 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-N-(trifluoromethyl)propan-2-amine is sourced from PubChem (CID 71648546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).