N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline

C11H8ClFN2O2S — CID 81310529

IUPACN-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(F)c1NCc1cc(Cl)cs1
InChIInChI=1S/C11H8ClFN2O2S/c12-7-4-8(18-6-7)5-14-11-9(13)2-1-3-10(11)15(16)17/h1-4,6,14H,5H2
InChIKeyHBNZPMSTKMEOKJ-UHFFFAOYSA-N
MW286.72 g/mol
LogP4.06
Rot. Bonds4

About N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline

N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline (PubChem CID 81310529) has the molecular formula C11H8ClFN2O2S and a molecular weight of 286.72 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
PubChem CID81310529
Molecular FormulaC11H8ClFN2O2S
Molecular Weight286.72 g/mol
Exact Mass286.00
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(F)c1NCc1cc(Cl)cs1
InChIInChI=1S/C11H8ClFN2O2S/c12-7-4-8(18-6-7)5-14-11-9(13)2-1-3-10(11)15(16)17/h1-4,6,14H,5H2
InChIKeyHBNZPMSTKMEOKJ-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

N-[(4-chlorothiophen-2-yl)methyl]-2,6-difluoroaniline
CID 79420302
N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310767
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310881
2-fluoro-6-nitro-N-(thiophen-3-ylmethyl)aniline
CID 81309803
2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline
CID 81310346
2,6-difluoro-4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81305609
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile
CID 107936238
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 79428041
N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81309795

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline (CID 81310529) is N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline is O=[N+]([O-])c1cccc(F)c1NCc1cc(Cl)cs1.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline?
The InChIKey is HBNZPMSTKMEOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2S/c12-7-4-8(18-6-7)5-14-11-9(13)2-1-3-10(11)15(16)17/h1-4,6,14H,5H2.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline?
N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline 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 N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline is sourced from PubChem (CID 81310529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).