4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline

C12H13FN4O2 — CID 103591574

IUPAC4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline
SMILESCc1cc(NCCn2ccnc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H13FN4O2/c1-9-6-11(12(17(18)19)7-10(9)13)15-3-5-16-4-2-14-8-16/h2,4,6-8,15H,3,5H2,1H3
InChIKeySXPAXVNQMRXPDP-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.35
Rot. Bonds5

About 4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline

4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline (PubChem CID 103591574) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is 4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline
PubChem CID103591574
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Name4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline
SMILESCc1cc(NCCn2ccnc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H13FN4O2/c1-9-6-11(12(17(18)19)7-10(9)13)15-3-5-16-4-2-14-8-16/h2,4,6-8,15H,3,5H2,1H3
InChIKeySXPAXVNQMRXPDP-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
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

5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline
CID 116737020
N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline
CID 60969123
5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 66100623
N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 60979923
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
N-(2-imidazol-1-ylethyl)-5-methyl-3-nitropyridin-2-amine
CID 66280700
4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 103591567
N-(2-imidazol-1-ylethyl)-6-methyl-3-nitropyridin-2-amine
CID 81138480
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103591846
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine
CID 103591456
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline?
The IUPAC name of 4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline (CID 103591574) is 4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline is Cc1cc(NCCn2ccnc2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline?
The InChIKey is SXPAXVNQMRXPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-9-6-11(12(17(18)19)7-10(9)13)15-3-5-16-4-2-14-8-16/h2,4,6-8,15H,3,5H2,1H3.
What are the key properties of 4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline?
4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline has a molecular weight of 264.26 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline is sourced from PubChem (CID 103591574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).