1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole

C13H14FN3O3 — CID 46228415

IUPAC1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole
SMILESCC(CCn1ccnc1)Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H14FN3O3/c1-10(4-6-16-7-5-15-9-16)20-13-3-2-11(17(18)19)8-12(13)14/h2-3,5,7-10H,4,6H2,1H3
InChIKeyUQRJWGWYNGKHSY-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.79
Rot. Bonds6

About 1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole

1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole (PubChem CID 46228415) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole
PubChem CID46228415
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole
SMILESCC(CCn1ccnc1)Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H14FN3O3/c1-10(4-6-16-7-5-15-9-16)20-13-3-2-11(17(18)19)8-12(13)14/h2-3,5,7-10H,4,6H2,1H3
InChIKeyUQRJWGWYNGKHSY-UHFFFAOYSA-N
XLogP2.79
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
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-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline
CID 133376629
2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide
CID 71981977
2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide
CID 61325737
N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline
CID 61482429
2-(2-fluoro-4-nitrophenoxy)propanamide
CID 61034848
2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline
CID 103946568
2-(3-imidazol-1-ylpropylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 17066757
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
1-[10-(4-nitrophenoxy)decyl]imidazole
CID 13219131
1-[3-(5-fluoro-2-nitrophenoxy)propyl]imidazole
CID 112728227
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea
CID 94102406
1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine
CID 61494997

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole?
The IUPAC name of 1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole (CID 46228415) is 1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole.
What is the SMILES notation for 1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole?
The canonical SMILES for 1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole is CC(CCn1ccnc1)Oc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole?
The InChIKey is UQRJWGWYNGKHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-10(4-6-16-7-5-15-9-16)20-13-3-2-11(17(18)19)8-12(13)14/h2-3,5,7-10H,4,6H2,1H3.
What are the key properties of 1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole?
1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole has a molecular weight of 279.27 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole is sourced from PubChem (CID 46228415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).