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

C10H10F4N2O2S — CID 106429284

IUPACN-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESO=[N+]([O-])c1cccc(CNCCSC(F)(F)F)c1F
InChIInChI=1S/C10H10F4N2O2S/c11-9-7(2-1-3-8(9)16(17)18)6-15-4-5-19-10(12,13)14/h1-3,15H,4-6H2
InChIKeyGIBWDNXIEGKZEF-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.08
Rot. Bonds6

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

N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106429284) has the molecular formula C10H10F4N2O2S and a molecular weight of 298.26 g/mol. Its IUPAC name is N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106429284
Molecular FormulaC10H10F4N2O2S
Molecular Weight298.26 g/mol
Exact Mass298.04
IUPAC NameN-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESO=[N+]([O-])c1cccc(CNCCSC(F)(F)F)c1F
InChIInChI=1S/C10H10F4N2O2S/c11-9-7(2-1-3-8(9)16(17)18)6-15-4-5-19-10(12,13)14/h1-3,15H,4-6H2
InChIKeyGIBWDNXIEGKZEF-UHFFFAOYSA-N
XLogP3.08
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.08
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

4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine
CID 107349368
2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349447
N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 107348955
1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-ol
CID 107349234
2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349466
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584875
N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615591
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 107348887
3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 107349417
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 107349277
3-[(2-fluoro-3-nitrophenyl)methylamino]propane-1,2-diol
CID 107349266

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 106429284) is N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is O=[N+]([O-])c1cccc(CNCCSC(F)(F)F)c1F.
What is the InChIKey of N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is GIBWDNXIEGKZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4N2O2S/c11-9-7(2-1-3-8(9)16(17)18)6-15-4-5-19-10(12,13)14/h1-3,15H,4-6H2.
What are the key properties of N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 298.26 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106429284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).