N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine

C13H15FN4O2 — CID 103554808

IUPACN-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
SMILESCc1nc([N+](=O)[O-])c(NC(C)c2cccc(F)c2)n1C
InChIInChI=1S/C13H15FN4O2/c1-8(10-5-4-6-11(14)7-10)15-12-13(18(19)20)16-9(2)17(12)3/h4-8,15H,1-3H3
InChIKeyYQJNYEWUXPEKQA-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.95
Rot. Bonds4

About N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine

N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine (PubChem CID 103554808) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
PubChem CID103554808
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC NameN-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
SMILESCc1nc([N+](=O)[O-])c(NC(C)c2cccc(F)c2)n1C
InChIInChI=1S/C13H15FN4O2/c1-8(10-5-4-6-11(14)7-10)15-12-13(18(19)20)16-9(2)17(12)3/h4-8,15H,1-3H3
InChIKeyYQJNYEWUXPEKQA-UHFFFAOYSA-N
XLogP2.95
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.95
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

2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine
CID 103554813
N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
CID 49428433
2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine
CID 103554791
N-[1-(3-fluorophenyl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 60677982
6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103471472
2,3-dimethyl-5-nitro-N-pyrrol-1-ylimidazol-4-amine
CID 103746170
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 103696551
4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
CID 79767151
3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline
CID 104835832
5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 115555809
2,3-dimethyl-5-nitro-N-(1-thiophen-2-ylpropyl)imidazol-4-amine
CID 103554809
1-(3-fluorophenyl)-2-methyl-4-nitroimidazole
CID 24756750

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine (CID 103554808) is N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine is Cc1nc([N+](=O)[O-])c(NC(C)c2cccc(F)c2)n1C.
What is the InChIKey of N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine?
The InChIKey is YQJNYEWUXPEKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-8(10-5-4-6-11(14)7-10)15-12-13(18(19)20)16-9(2)17(12)3/h4-8,15H,1-3H3.
What are the key properties of N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine?
N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine has a molecular weight of 278.29 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 103554808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).