N-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine

C12H14F5NS — CID 75530228

IUPACN-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine
SMILESCc1ccc(CNCCSC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H14F5NS/c1-9-2-4-10(5-3-9)8-18-6-7-19-12(16,17)11(13,14)15/h2-5,18H,6-8H2,1H3
InChIKeyQDYBBBVAZKWOHG-UHFFFAOYSA-N
MW299.31 g/mol
LogP3.97
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine

N-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine (PubChem CID 75530228) has the molecular formula C12H14F5NS and a molecular weight of 299.31 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine
PubChem CID75530228
Molecular FormulaC12H14F5NS
Molecular Weight299.31 g/mol
Exact Mass299.08
IUPAC NameN-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine
SMILESCc1ccc(CNCCSC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H14F5NS/c1-9-2-4-10(5-3-9)8-18-6-7-19-12(16,17)11(13,14)15/h2-5,18H,6-8H2,1H3
InChIKeyQDYBBBVAZKWOHG-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1,2,2,2-pentafluoroethylsulfanyl)-N-[2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethyl]ethanamine
CID 75406367
2-methyl-4-[(4-methylphenyl)methylamino]butan-2-ol
CID 79360596
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
2-[(4-methylphenyl)methylamino]ethanethiol
CID 14306202
2-chloro-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine
CID 23656680
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
CID 114187458
1-(4-methylphenyl)-N-[[4-(4-methylphenyl)phenyl]methyl]methanamine
CID 171059943
N-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine
CID 75530128
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 60699399
N-[(4-methylphenyl)methyl]ethanamine
CID 4716476
2-bromo-N-[(4-methylphenyl)methyl]prop-2-en-1-amine
CID 13430243

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine (CID 75530228) is N-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine is Cc1ccc(CNCCSC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine?
The InChIKey is QDYBBBVAZKWOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5NS/c1-9-2-4-10(5-3-9)8-18-6-7-19-12(16,17)11(13,14)15/h2-5,18H,6-8H2,1H3.
What are the key properties of N-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine?
N-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine has a molecular weight of 299.31 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine is sourced from PubChem (CID 75530228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).