3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline

C11H8FN3O4S — CID 107334747

IUPAC3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESO=[N+]([O-])c1cc(F)cc(NCc2csc([N+](=O)[O-])c2)c1
InChIInChI=1S/C11H8FN3O4S/c12-8-2-9(4-10(3-8)14(16)17)13-5-7-1-11(15(18)19)20-6-7/h1-4,6,13H,5H2
InChIKeyKPQOLBYYVCZSMJ-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.32
Rot. Bonds5

About 3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline

3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline (PubChem CID 107334747) has the molecular formula C11H8FN3O4S and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
PubChem CID107334747
Molecular FormulaC11H8FN3O4S
Molecular Weight297.27 g/mol
Exact Mass297.02
IUPAC Name3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESO=[N+]([O-])c1cc(F)cc(NCc2csc([N+](=O)[O-])c2)c1
InChIInChI=1S/C11H8FN3O4S/c12-8-2-9(4-10(3-8)14(16)17)13-5-7-1-11(15(18)19)20-6-7/h1-4,6,13H,5H2
InChIKeyKPQOLBYYVCZSMJ-UHFFFAOYSA-N
XLogP3.32
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 103773239
3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 107334664
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107643811
4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811666
2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107686116
N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
CID 107334451
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline
CID 107334714
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The IUPAC name of 3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline (CID 107334747) is 3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline is O=[N+]([O-])c1cc(F)cc(NCc2csc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The InChIKey is KPQOLBYYVCZSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O4S/c12-8-2-9(4-10(3-8)14(16)17)13-5-7-1-11(15(18)19)20-6-7/h1-4,6,13H,5H2.
What are the key properties of 3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline has a molecular weight of 297.27 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline is sourced from PubChem (CID 107334747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).