N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline

C11H8ClFN2O2S — CID 81310767

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(F)c1NCc1ccc(Cl)s1
InChIInChI=1S/C11H8ClFN2O2S/c12-10-5-4-7(18-10)6-14-11-8(13)2-1-3-9(11)15(16)17/h1-5,14H,6H2
InChIKeyKQAGWMHYHYTBMI-UHFFFAOYSA-N
MW286.72 g/mol
LogP4.06
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline

N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline (PubChem CID 81310767) has the molecular formula C11H8ClFN2O2S and a molecular weight of 286.72 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
PubChem CID81310767
Molecular FormulaC11H8ClFN2O2S
Molecular Weight286.72 g/mol
Exact Mass286.00
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(F)c1NCc1ccc(Cl)s1
InChIInChI=1S/C11H8ClFN2O2S/c12-10-5-4-7(18-10)6-14-11-8(13)2-1-3-9(11)15(16)17/h1-5,14H,6H2
InChIKeyKQAGWMHYHYTBMI-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-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310881
N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310529
2-fluoro-6-nitro-N-(thiophen-3-ylmethyl)aniline
CID 81309803
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
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-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81309795
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757620
N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310984
N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 80719127

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline (CID 81310767) is N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline is O=[N+]([O-])c1cccc(F)c1NCc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline?
The InChIKey is KQAGWMHYHYTBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2S/c12-10-5-4-7(18-10)6-14-11-8(13)2-1-3-9(11)15(16)17/h1-5,14H,6H2.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline?
N-[(5-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-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline is sourced from PubChem (CID 81310767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).