2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline

C11H6F4N2O2S — CID 107643811

IUPAC2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESO=[N+]([O-])c1cc(CNc2c(F)c(F)cc(F)c2F)cs1
InChIInChI=1S/C11H6F4N2O2S/c12-6-2-7(13)10(15)11(9(6)14)16-3-5-1-8(17(18)19)20-4-5/h1-2,4,16H,3H2
InChIKeyULGUJNQFKKKHOP-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.82
Rot. Bonds4

About 2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline

2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline (PubChem CID 107643811) has the molecular formula C11H6F4N2O2S and a molecular weight of 306.24 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
PubChem CID107643811
Molecular FormulaC11H6F4N2O2S
Molecular Weight306.24 g/mol
Exact Mass306.01
IUPAC Name2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESO=[N+]([O-])c1cc(CNc2c(F)c(F)cc(F)c2F)cs1
InChIInChI=1S/C11H6F4N2O2S/c12-6-2-7(13)10(15)11(9(6)14)16-3-5-1-8(17(18)19)20-4-5/h1-2,4,16H,3H2
InChIKeyULGUJNQFKKKHOP-UHFFFAOYSA-N
XLogP3.82
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107334747
2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline
CID 107643575
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
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137
4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 114838870
4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811666
2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812585
N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide
CID 67290600
2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol
CID 79811416
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyridin-3-amine
CID 81498068

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The IUPAC name of 2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline (CID 107643811) is 2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline is O=[N+]([O-])c1cc(CNc2c(F)c(F)cc(F)c2F)cs1.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The InChIKey is ULGUJNQFKKKHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N2O2S/c12-6-2-7(13)10(15)11(9(6)14)16-3-5-1-8(17(18)19)20-4-5/h1-2,4,16H,3H2.
What are the key properties of 2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline has a molecular weight of 306.24 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline is sourced from PubChem (CID 107643811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).