2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline

C10H9FN4O2 — CID 62761580

IUPAC2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline
SMILESO=[N+]([O-])c1ccc(F)c(NCc2cnc[nH]2)c1
InChIInChI=1S/C10H9FN4O2/c11-9-2-1-8(15(16)17)3-10(9)13-5-7-4-12-6-14-7/h1-4,6,13H,5H2,(H,12,14)
InChIKeyFDSKMVJUXUXDRZ-UHFFFAOYSA-N
MW236.21 g/mol
LogP2.07
Rot. Bonds4

About 2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline

2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline (PubChem CID 62761580) has the molecular formula C10H9FN4O2 and a molecular weight of 236.21 g/mol. Its IUPAC name is 2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline
PubChem CID62761580
Molecular FormulaC10H9FN4O2
Molecular Weight236.21 g/mol
Exact Mass236.07
IUPAC Name2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline
SMILESO=[N+]([O-])c1ccc(F)c(NCc2cnc[nH]2)c1
InChIInChI=1S/C10H9FN4O2/c11-9-2-1-8(15(16)17)3-10(9)13-5-7-4-12-6-14-7/h1-4,6,13H,5H2,(H,12,14)
InChIKeyFDSKMVJUXUXDRZ-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'}

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Related Compounds

N-(1H-imidazol-5-ylmethyl)-4-nitroaniline
CID 62761933
N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719047
2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline
CID 102909701
N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 55109637
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719036
4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol
CID 43719100
2-fluoro-4-[(2-fluoro-5-nitroanilino)methyl]phenol
CID 107685495
2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline
CID 114048079
2,5-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574524
4-(2-fluoro-5-nitroanilino)butanoic acid
CID 18073180
3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82990886
2-chloro-4-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
CID 62762095

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline?
The IUPAC name of 2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline (CID 62761580) is 2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline.
What is the SMILES notation for 2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline?
The canonical SMILES for 2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline is O=[N+]([O-])c1ccc(F)c(NCc2cnc[nH]2)c1.
What is the InChIKey of 2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline?
The InChIKey is FDSKMVJUXUXDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O2/c11-9-2-1-8(15(16)17)3-10(9)13-5-7-4-12-6-14-7/h1-4,6,13H,5H2,(H,12,14).
What are the key properties of 2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline?
2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-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 2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline is sourced from PubChem (CID 62761580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).