4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline

C11H11FN4O2 — CID 114449288

IUPAC4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCCc1ncc[nH]1
InChIInChI=1S/C11H11FN4O2/c12-8-1-2-9(10(7-8)16(17)18)13-4-3-11-14-5-6-15-11/h1-2,5-7,13H,3-4H2,(H,14,15)
InChIKeyIRMWJXPTUYTMHJ-UHFFFAOYSA-N
MW250.23 g/mol
LogP2.11
Rot. Bonds5

About 4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline

4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline (PubChem CID 114449288) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is 4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline
PubChem CID114449288
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Name4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCCc1ncc[nH]1
InChIInChI=1S/C11H11FN4O2/c12-8-1-2-9(10(7-8)16(17)18)13-4-3-11-14-5-6-15-11/h1-2,5-7,13H,3-4H2,(H,14,15)
InChIKeyIRMWJXPTUYTMHJ-UHFFFAOYSA-N
XLogP2.11
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 52.11
H-Bond Donors ≤ 52
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-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 47121117
N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline
CID 54976268
4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline
CID 66111461
4-fluoro-2-nitro-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62328916
N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 115569606
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 114156888
4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline
CID 154750254
4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
CID 64525971
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021
4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 133295644
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
CID 115613228

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline (CID 114449288) is 4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline is O=[N+]([O-])c1cc(F)ccc1NCCc1ncc[nH]1.
What is the InChIKey of 4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline?
The InChIKey is IRMWJXPTUYTMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2/c12-8-1-2-9(10(7-8)16(17)18)13-4-3-11-14-5-6-15-11/h1-2,5-7,13H,3-4H2,(H,14,15).
What are the key properties of 4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline?
4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline has a molecular weight of 250.23 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 114449288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).