3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline

C10H9FN4O2 — CID 64530894

IUPAC3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1c(F)cccc1NCc1ncc[nH]1
InChIInChI=1S/C10H9FN4O2/c11-7-2-1-3-8(10(7)15(16)17)14-6-9-12-4-5-13-9/h1-5,14H,6H2,(H,12,13)
InChIKeyPCDLFRRALMNCBS-UHFFFAOYSA-N
MW236.21 g/mol
LogP2.07
Rot. Bonds4

About 3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline

3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline (PubChem CID 64530894) has the molecular formula C10H9FN4O2 and a molecular weight of 236.21 g/mol. Its IUPAC name is 3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline
PubChem CID64530894
Molecular FormulaC10H9FN4O2
Molecular Weight236.21 g/mol
Exact Mass236.07
IUPAC Name3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1c(F)cccc1NCc1ncc[nH]1
InChIInChI=1S/C10H9FN4O2/c11-7-2-1-3-8(10(7)15(16)17)14-6-9-12-4-5-13-9/h1-5,14H,6H2,(H,12,13)
InChIKeyPCDLFRRALMNCBS-UHFFFAOYSA-N
XLogP2.07
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 52.07
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'}

Analyze 3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine
CID 64547692
4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline
CID 66111461
3-bromo-2-fluoro-N-(1H-imidazol-2-ylmethyl)aniline
CID 171673482
3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide
CID 115993693
N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine
CID 64530901
N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
CID 61401714
N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline
CID 54976268
3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873151
3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 62196976
N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 64530697
3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 61043004
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline
CID 47983753

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline?
The IUPAC name of 3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline (CID 64530894) is 3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline.
What is the SMILES notation for 3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline?
The canonical SMILES for 3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline is O=[N+]([O-])c1c(F)cccc1NCc1ncc[nH]1.
What is the InChIKey of 3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline?
The InChIKey is PCDLFRRALMNCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O2/c11-7-2-1-3-8(10(7)15(16)17)14-6-9-12-4-5-13-9/h1-5,14H,6H2,(H,12,13).
What are the key properties of 3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline?
3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline has a molecular weight of 236.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline is sourced from PubChem (CID 64530894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).