1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine

C12H11FN2O2S — CID 54921137

IUPAC1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
SMILESO=[N+]([O-])c1cc(CNCc2ccc(F)cc2)cs1
InChIInChI=1S/C12H11FN2O2S/c13-11-3-1-9(2-4-11)6-14-7-10-5-12(15(16)17)18-8-10/h1-5,8,14H,6-7H2
InChIKeyCHQGXPWYPSGURI-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.09
Rot. Bonds5

About 1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine

1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine (PubChem CID 54921137) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
PubChem CID54921137
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
SMILESO=[N+]([O-])c1cc(CNCc2ccc(F)cc2)cs1
InChIInChI=1S/C12H11FN2O2S/c13-11-3-1-9(2-4-11)6-14-7-10-5-12(15(16)17)18-8-10/h1-5,8,14H,6-7H2
InChIKeyCHQGXPWYPSGURI-UHFFFAOYSA-N
XLogP3.09
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.09
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'}

Analyze 1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chlorothiophen-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 62316220
1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 61402045
1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 60811675
1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 104589023
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107643811
3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107334747
3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 60810576
3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 103773239
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60811028

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The IUPAC name of 1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine (CID 54921137) is 1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine is O=[N+]([O-])c1cc(CNCc2ccc(F)cc2)cs1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The InChIKey is CHQGXPWYPSGURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c13-11-3-1-9(2-4-11)6-14-7-10-5-12(15(16)17)18-8-10/h1-5,8,14H,6-7H2.
What are the key properties of 1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine has a molecular weight of 266.30 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine is sourced from PubChem (CID 54921137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).