N-[(5-nitrothiophen-3-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C12H16F3N3O2S — CID 60856482

IUPACN-[(5-nitrothiophen-3-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESO=[N+]([O-])c1cc(CNCC2CCN(CC(F)(F)F)C2)cs1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)8-17-2-1-9(6-17)4-16-5-10-3-11(18(19)20)21-7-10/h3,7,9,16H,1-2,4-6,8H2
InChIKeyAAZIINQVWKCWNH-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.63
Rot. Bonds6

About N-[(5-nitrothiophen-3-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-[(5-nitrothiophen-3-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 60856482) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID60856482
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESO=[N+]([O-])c1cc(CNCC2CCN(CC(F)(F)F)C2)cs1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)8-17-2-1-9(6-17)4-16-5-10-3-11(18(19)20)21-7-10/h3,7,9,16H,1-2,4-6,8H2
InChIKeyAAZIINQVWKCWNH-UHFFFAOYSA-N
XLogP2.63
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 60856482) is N-[(5-nitrothiophen-3-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is O=[N+]([O-])c1cc(CNCC2CCN(CC(F)(F)F)C2)cs1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is AAZIINQVWKCWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c13-12(14,15)8-17-2-1-9(6-17)4-16-5-10-3-11(18(19)20)21-7-10/h3,7,9,16H,1-2,4-6,8H2.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(5-nitrothiophen-3-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 323.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 60856482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).