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

C11H8ClFN2O2S — CID 103773239

IUPAC3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESO=[N+]([O-])c1cc(CNc2cc(F)cc(Cl)c2)cs1
InChIInChI=1S/C11H8ClFN2O2S/c12-8-2-9(13)4-10(3-8)14-5-7-1-11(15(16)17)18-6-7/h1-4,6,14H,5H2
InChIKeyBCSVINMQTYBQKU-UHFFFAOYSA-N
MW286.72 g/mol
LogP4.06
Rot. Bonds4

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

3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline (PubChem CID 103773239) has the molecular formula C11H8ClFN2O2S and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
PubChem CID103773239
Molecular FormulaC11H8ClFN2O2S
Molecular Weight286.72 g/mol
Exact Mass286.00
IUPAC Name3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESO=[N+]([O-])c1cc(CNc2cc(F)cc(Cl)c2)cs1
InChIInChI=1S/C11H8ClFN2O2S/c12-8-2-9(13)4-10(3-8)14-5-7-1-11(15(16)17)18-6-7/h1-4,6,14H,5H2
InChIKeyBCSVINMQTYBQKU-UHFFFAOYSA-N
XLogP4.06
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 54.06
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

3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107334747
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 114838870
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
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137
3-chloro-5-fluoro-N-[(4-fluorophenyl)methyl]aniline
CID 103773172
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyridin-3-amine
CID 81498068
4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811018
methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60811542
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The IUPAC name of 3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline (CID 103773239) is 3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The canonical SMILES for 3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline is O=[N+]([O-])c1cc(CNc2cc(F)cc(Cl)c2)cs1.
What is the InChIKey of 3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The InChIKey is BCSVINMQTYBQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2S/c12-8-2-9(13)4-10(3-8)14-5-7-1-11(15(16)17)18-6-7/h1-4,6,14H,5H2.
What are the key properties of 3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline has a molecular weight of 286.72 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline is sourced from PubChem (CID 103773239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).