(4-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine

C11H9FN2O2S — CID 784006

IUPAC4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESC1=CC(=CC=C1NCC2=CC=C(S2)[N+](=O)[O-])F
InChIInChI=1S/C11H9FN2O2S/c12-8-1-3-9(4-2-8)13-7-10-5-6-11(17-10)14(15)16/h1-6,13H,7H2
InChIKeyOTKAUZNJVDGOEB-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.40
Rot. Bonds3

About (4-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine

(4-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine (PubChem CID 784006) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name(4-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine
PubChem CID784006
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Name4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESC1=CC(=CC=C1NCC2=CC=C(S2)[N+](=O)[O-])F
InChIInChI=1S/C11H9FN2O2S/c12-8-1-3-9(4-2-8)13-7-10-5-6-11(17-10)14(15)16/h1-6,13H,7H2
InChIKeyOTKAUZNJVDGOEB-UHFFFAOYSA-N
XLogP3.40
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity267

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.40
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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Related Compounds

(2-Methylphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 783926
4-Methyl-n-[(5-nitrothiophen-2-yl)methyl]aniline
CID 784457
(3-Chlorophenyl)[(5-nitro-2-thienyl)methyl]amine
CID 783957
N-(2,5-difluorophenyl)-2-[(2-nitrothien-3-yl)thio]acetamide
CID 16195564
N-(3-fluorophenyl)-2-[(2-nitrothien-3-yl)thio]acetamide
CID 16195620
2-fluoro-N-[[5-[(2-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155543388
(3-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine
CID 783812
(4-Chlorophenyl)[(5-nitro-2-thienyl)methyl]amine
CID 784234
(3-Methylphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 2245071
N-(thiophen-2-ylmethyl)aniline
CID 1133193
4-fluoro-N-[[5-[(4-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155542756
3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155551242

Frequently Asked Questions

What is the IUPAC name of (4-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine?
The IUPAC name of (4-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine (CID 784006) is 4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline.
What is the SMILES notation for (4-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine?
The canonical SMILES for (4-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine is C1=CC(=CC=C1NCC2=CC=C(S2)[N+](=O)[O-])F.
What is the InChIKey of (4-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine?
The InChIKey is OTKAUZNJVDGOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c12-8-1-3-9(4-2-8)13-7-10-5-6-11(17-10)14(15)16/h1-6,13H,7H2.
What are the key properties of (4-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine?
(4-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine has a molecular weight of 252.27 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine is sourced from PubChem (CID 784006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).