2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline

C13H15FN4O2 — CID 133376629

IUPAC2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline
SMILESCN(CCCn1ccnc1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN4O2/c1-16(6-2-7-17-8-5-15-10-17)13-4-3-11(18(19)20)9-12(13)14/h3-5,8-10H,2,6-7H2,1H3
InChIKeyRCWPONQYFAASHI-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.46
Rot. Bonds6

About 2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline

2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline (PubChem CID 133376629) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline
PubChem CID133376629
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline
SMILESCN(CCCn1ccnc1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN4O2/c1-16(6-2-7-17-8-5-15-10-17)13-4-3-11(18(19)20)9-12(13)14/h3-5,8-10H,2,6-7H2,1H3
InChIKeyRCWPONQYFAASHI-UHFFFAOYSA-N
XLogP2.46
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-imidazol-1-ylpropyl)-N-methyl-5-nitroquinolin-8-amine
CID 133376544
1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole
CID 46228415
2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline
CID 103946568
4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine
CID 107466060
1-[2-fluoro-6-[3-imidazol-1-ylpropyl(methyl)amino]phenyl]ethanone
CID 133376158
6,8-difluoro-N-(3-imidazol-1-ylpropyl)-N-methylquinolin-4-amine
CID 133494736
2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide
CID 61325737
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
7-[3-imidazol-1-ylpropyl(methyl)amino]-6-nitro-3H-quinazolin-4-one
CID 137248377
8-fluoro-N-(3-imidazol-1-ylpropyl)-N,2-dimethylquinolin-4-amine
CID 133376570
N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 115319475
3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile
CID 54949151

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline?
The IUPAC name of 2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline (CID 133376629) is 2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline.
What is the SMILES notation for 2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline?
The canonical SMILES for 2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline is CN(CCCn1ccnc1)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline?
The InChIKey is RCWPONQYFAASHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-16(6-2-7-17-8-5-15-10-17)13-4-3-11(18(19)20)9-12(13)14/h3-5,8-10H,2,6-7H2,1H3.
What are the key properties of 2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline?
2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline has a molecular weight of 278.29 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline is sourced from PubChem (CID 133376629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).