2,4-difluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline

C11H8F2N2O2S — CID 102609776

IUPAC2,4-difluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(F)cc2F)s1
InChIInChI=1S/C11H8F2N2O2S/c12-7-1-3-10(9(13)5-7)14-6-8-2-4-11(18-8)15(16)17/h1-5,14H,6H2
InChIKeyQDTYZCZJFKLLER-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.55
Rot. Bonds4

About 2,4-difluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline

2,4-difluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline (PubChem CID 102609776) has the molecular formula C11H8F2N2O2S and a molecular weight of 270.26 g/mol. Its IUPAC name is 2,4-difluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,4-difluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline
PubChem CID102609776
Molecular FormulaC11H8F2N2O2S
Molecular Weight270.26 g/mol
Exact Mass270.03
IUPAC Name2,4-difluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(F)cc2F)s1
InChIInChI=1S/C11H8F2N2O2S/c12-7-1-3-10(9(13)5-7)14-6-8-2-4-11(18-8)15(16)17/h1-5,14H,6H2
InChIKeyQDTYZCZJFKLLER-UHFFFAOYSA-N
XLogP3.55
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.55
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

(2-Methylphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 783926
(4-Methylphenyl)[(5-nitro-2-thienyl)methyl]amine
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
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
(4-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine
CID 784006

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The IUPAC name of 2,4-difluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline (CID 102609776) is 2,4-difluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline.
What is the SMILES notation for 2,4-difluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The canonical SMILES for 2,4-difluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline is O=[N+]([O-])c1ccc(CNc2ccc(F)cc2F)s1.
What is the InChIKey of 2,4-difluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The InChIKey is QDTYZCZJFKLLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O2S/c12-7-1-3-10(9(13)5-7)14-6-8-2-4-11(18-8)15(16)17/h1-5,14H,6H2.
What are the key properties of 2,4-difluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline?
2,4-difluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline has a molecular weight of 270.26 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline is sourced from PubChem (CID 102609776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).