2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline

C13H15FN4O2 — CID 81310091

IUPAC2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
SMILESCCCn1ccnc1CNc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN4O2/c1-2-7-17-8-6-15-12(17)9-16-13-10(14)4-3-5-11(13)18(19)20/h3-6,8,16H,2,7,9H2,1H3
InChIKeyDXSKAYSOONPFHZ-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.95
Rot. Bonds6

About 2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline

2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline (PubChem CID 81310091) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
PubChem CID81310091
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
SMILESCCCn1ccnc1CNc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN4O2/c1-2-7-17-8-6-15-12(17)9-16-13-10(14)4-3-5-11(13)18(19)20/h3-6,8,16H,2,7,9H2,1H3
InChIKeyDXSKAYSOONPFHZ-UHFFFAOYSA-N
XLogP2.95
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 81305601
2,6-dibromo-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 107597049
2-methyl-5-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62955785
N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310609
2-bromo-4,6-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 55153464
5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile
CID 62956850
2,6-difluoro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43088131
2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351853
5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine
CID 81306051
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310881
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline?
The IUPAC name of 2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline (CID 81310091) is 2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline?
The canonical SMILES for 2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline is CCCn1ccnc1CNc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline?
The InChIKey is DXSKAYSOONPFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-2-7-17-8-6-15-12(17)9-16-13-10(14)4-3-5-11(13)18(19)20/h3-6,8,16H,2,7,9H2,1H3.
What are the key properties of 2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline?
2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline has a molecular weight of 278.29 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 81310091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).