N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline

C12H13FN4O2 — CID 66134402

IUPACN-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline
SMILESCCn1cncc1CNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN4O2/c1-2-16-8-14-6-10(16)7-15-11-4-3-9(13)5-12(11)17(18)19/h3-6,8,15H,2,7H2,1H3
InChIKeyWWDHLJLICDKSFK-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.56
Rot. Bonds5

About N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline

N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline (PubChem CID 66134402) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline
PubChem CID66134402
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC NameN-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline
SMILESCCn1cncc1CNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN4O2/c1-2-16-8-14-6-10(16)7-15-11-4-3-9(13)5-12(11)17(18)19/h3-6,8,15H,2,7H2,1H3
InChIKeyWWDHLJLICDKSFK-UHFFFAOYSA-N
XLogP2.56
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.56
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-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile
CID 82016694
N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline
CID 66133434
2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline
CID 66135647
4-fluoro-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62760174
4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79523892
4-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
CID 66118933
4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
CID 115613228
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline
CID 60966044
4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline
CID 55113981
2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132333
4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 43685274
5-fluoro-2-methyl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132522

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline?
The IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline (CID 66134402) is N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline.
What is the SMILES notation for N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline?
The canonical SMILES for N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline is CCn1cncc1CNc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline?
The InChIKey is WWDHLJLICDKSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-2-16-8-14-6-10(16)7-15-11-4-3-9(13)5-12(11)17(18)19/h3-6,8,15H,2,7H2,1H3.
What are the key properties of N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline?
N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline has a molecular weight of 264.26 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline is sourced from PubChem (CID 66134402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).