N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine

C12H11FN2O2S — CID 63248080

IUPACN-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
SMILESO=[N+]([O-])c1ccc(F)cc1CNCc1ccsc1
InChIInChI=1S/C12H11FN2O2S/c13-11-1-2-12(15(16)17)10(5-11)7-14-6-9-3-4-18-8-9/h1-5,8,14H,6-7H2
InChIKeyDHUBORMGFSYYBB-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.09
Rot. Bonds5

About N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine

N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine (PubChem CID 63248080) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
PubChem CID63248080
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC NameN-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
SMILESO=[N+]([O-])c1ccc(F)cc1CNCc1ccsc1
InChIInChI=1S/C12H11FN2O2S/c13-11-1-2-12(15(16)17)10(5-11)7-14-6-9-3-4-18-8-9/h1-5,8,14H,6-7H2
InChIKeyDHUBORMGFSYYBB-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'}

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Related Compounds

N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
CID 63248342
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylmethanamine
CID 43443505
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(3-fluorophenyl)methanamine
CID 43443606
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43443534
N-[(5-fluoro-2-nitrophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 43443599
1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
CID 106010790
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine
CID 62275208
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-thiophen-3-ylmethanamine
CID 78921732

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine?
The IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine (CID 63248080) is N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine.
What is the SMILES notation for N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine?
The canonical SMILES for N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine is O=[N+]([O-])c1ccc(F)cc1CNCc1ccsc1.
What is the InChIKey of N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine?
The InChIKey is DHUBORMGFSYYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c13-11-1-2-12(15(16)17)10(5-11)7-14-6-9-3-4-18-8-9/h1-5,8,14H,6-7H2.
What are the key properties of N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine?
N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine 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 N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine is sourced from PubChem (CID 63248080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).