(1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine

C7H7F3N2O2S — CID 171236380

IUPAC(1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine
SMILESN[C@@H](CC(F)(F)F)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C7H7F3N2O2S/c8-7(9,10)3-4(11)5-1-2-6(15-5)12(13)14/h1-2,4H,3,11H2/t4-/m0/s1
InChIKeyUZMOYQLSQTZWGS-BYPYZUCNSA-N
MW240.21 g/mol
LogP2.61
Rot. Bonds3

About (1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine

(1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine (PubChem CID 171236380) has the molecular formula C7H7F3N2O2S and a molecular weight of 240.21 g/mol. Its IUPAC name is (1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine.

Molecular Properties

Compound Name(1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine
PubChem CID171236380
Molecular FormulaC7H7F3N2O2S
Molecular Weight240.21 g/mol
Exact Mass240.02
IUPAC Name(1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine
SMILESN[C@@H](CC(F)(F)F)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C7H7F3N2O2S/c8-7(9,10)3-4(11)5-1-2-6(15-5)12(13)14/h1-2,4H,3,11H2/t4-/m0/s1
InChIKeyUZMOYQLSQTZWGS-BYPYZUCNSA-N
XLogP2.61
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-(5-nitrothiophen-2-yl)ethanol;hydrochloride
CID 171216766
(1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine
CID 171216739
(1R)-2,2-difluoro-1-(5-nitrothiophen-2-yl)ethanamine;hydrochloride
CID 171251968
1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-amine
CID 43114604
(S)-cyclopropyl-(5-nitrothiophen-2-yl)methanamine
CID 130673381
(1R)-3,3,3-trifluoro-1-(5-nitrofuran-2-yl)propan-1-amine
CID 171198348
(S)-cyclopropyl-(5-nitrothiophen-2-yl)methanamine;hydrochloride
CID 171236387
2-(1-chloroethyl)-5-nitrothiophene
CID 12583139
(R)-cyclohexyl-(5-nitrothiophen-2-yl)methanamine
CID 131624660
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171198392
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol
CID 171217267
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198393

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine?
The IUPAC name of (1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine (CID 171236380) is (1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine.
What is the SMILES notation for (1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine?
The canonical SMILES for (1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine is N[C@@H](CC(F)(F)F)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine?
The InChIKey is UZMOYQLSQTZWGS-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H7F3N2O2S/c8-7(9,10)3-4(11)5-1-2-6(15-5)12(13)14/h1-2,4H,3,11H2/t4-/m0/s1.
What are the key properties of (1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine?
(1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine has a molecular weight of 240.21 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine is sourced from PubChem (CID 171236380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).