N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C10H11F3N2O2S — CID 115584875

IUPACN-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESO=[N+]([O-])c1cccc(CNCCSC(F)(F)F)c1
InChIInChI=1S/C10H11F3N2O2S/c11-10(12,13)18-5-4-14-7-8-2-1-3-9(6-8)15(16)17/h1-3,6,14H,4-5,7H2
InChIKeyJSPCFNQELPGIMV-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.94
Rot. Bonds6

About N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 115584875) has the molecular formula C10H11F3N2O2S and a molecular weight of 280.27 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID115584875
Molecular FormulaC10H11F3N2O2S
Molecular Weight280.27 g/mol
Exact Mass280.05
IUPAC NameN-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESO=[N+]([O-])c1cccc(CNCCSC(F)(F)F)c1
InChIInChI=1S/C10H11F3N2O2S/c11-10(12,13)18-5-4-14-7-8-2-1-3-9(6-8)15(16)17/h1-3,6,14H,4-5,7H2
InChIKeyJSPCFNQELPGIMV-UHFFFAOYSA-N
XLogP2.94
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 75529958
N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430
2-cyclopentyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 60732590
3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine
CID 115604358
N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106429284
N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine
CID 104806773
N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine
CID 75379599
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
CID 62504529
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 4719571

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 115584875) is N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is O=[N+]([O-])c1cccc(CNCCSC(F)(F)F)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is JSPCFNQELPGIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2S/c11-10(12,13)18-5-4-14-7-8-2-1-3-9(6-8)15(16)17/h1-3,6,14H,4-5,7H2.
What are the key properties of N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 280.27 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 115584875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).