1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine

C7H7F3N2O3S — CID 82712072

IUPAC1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESO=[N+]([O-])c1cc(CNOCC(F)(F)F)cs1
InChIInChI=1S/C7H7F3N2O3S/c8-7(9,10)4-15-11-2-5-1-6(12(13)14)16-3-5/h1,3,11H,2,4H2
InChIKeyLPCFLWGWIFXURW-UHFFFAOYSA-N
MW256.20 g/mol
LogP2.24
Rot. Bonds5

About 1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine

1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine (PubChem CID 82712072) has the molecular formula C7H7F3N2O3S and a molecular weight of 256.20 g/mol. Its IUPAC name is 1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine.

Molecular Properties

Compound Name1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine
PubChem CID82712072
Molecular FormulaC7H7F3N2O3S
Molecular Weight256.20 g/mol
Exact Mass256.01
IUPAC Name1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESO=[N+]([O-])c1cc(CNOCC(F)(F)F)cs1
InChIInChI=1S/C7H7F3N2O3S/c8-7(9,10)4-15-11-2-5-1-6(12(13)14)16-3-5/h1,3,11H,2,4H2
InChIKeyLPCFLWGWIFXURW-UHFFFAOYSA-N
XLogP2.24
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline
CID 66480932
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137
2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013
N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide
CID 67290600
2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol
CID 79811416
2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107643811
(5-nitrothiophen-3-yl)methanamine
CID 60749253
1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 104589023
2-(5-nitrothiophen-3-yl)acetic acid
CID 58913445
2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 115599099
1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82722495

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
The IUPAC name of 1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine (CID 82712072) is 1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine.
What is the SMILES notation for 1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
The canonical SMILES for 1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine is O=[N+]([O-])c1cc(CNOCC(F)(F)F)cs1.
What is the InChIKey of 1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
The InChIKey is LPCFLWGWIFXURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3S/c8-7(9,10)4-15-11-2-5-1-6(12(13)14)16-3-5/h1,3,11H,2,4H2.
What are the key properties of 1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine has a molecular weight of 256.20 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine is sourced from PubChem (CID 82712072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).