5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine

C13H16FN5O2 — CID 81306051

IUPAC5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine
SMILESCN(C)c1ncc(CNc2c(F)cccc2[N+](=O)[O-])n1C
InChIInChI=1S/C13H16FN5O2/c1-17(2)13-16-8-9(18(13)3)7-15-12-10(14)5-4-6-11(12)19(20)21/h4-6,8,15H,7H2,1-3H3
InChIKeySQHXBTKFHXNWSB-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.15
Rot. Bonds5

About 5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine

5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine (PubChem CID 81306051) has the molecular formula C13H16FN5O2 and a molecular weight of 293.30 g/mol. Its IUPAC name is 5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine.

Molecular Properties

Compound Name5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine
PubChem CID81306051
Molecular FormulaC13H16FN5O2
Molecular Weight293.30 g/mol
Exact Mass293.13
IUPAC Name5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine
SMILESCN(C)c1ncc(CNc2c(F)cccc2[N+](=O)[O-])n1C
InChIInChI=1S/C13H16FN5O2/c1-17(2)13-16-8-9(18(13)3)7-15-12-10(14)5-4-6-11(12)19(20)21/h4-6,8,15H,7H2,1-3H3
InChIKeySQHXBTKFHXNWSB-UHFFFAOYSA-N
XLogP2.15
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline
CID 81306874
2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 81310091
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline
CID 81310700
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
2,6-difluoro-4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81305609
N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310984
N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310609
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline
CID 81310346
N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310881
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310437

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine?
The IUPAC name of 5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine (CID 81306051) is 5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine.
What is the SMILES notation for 5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine?
The canonical SMILES for 5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine is CN(C)c1ncc(CNc2c(F)cccc2[N+](=O)[O-])n1C.
What is the InChIKey of 5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine?
The InChIKey is SQHXBTKFHXNWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O2/c1-17(2)13-16-8-9(18(13)3)7-15-12-10(14)5-4-6-11(12)19(20)21/h4-6,8,15H,7H2,1-3H3.
What are the key properties of 5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine?
5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine has a molecular weight of 293.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine is sourced from PubChem (CID 81306051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).