3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline

C11H15FN2O3 — CID 80752841

IUPAC3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
SMILESCOCCCN(C)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15FN2O3/c1-13(4-3-5-17-2)10-6-9(12)7-11(8-10)14(15)16/h6-8H,3-5H2,1-2H3
InChIKeySSYUIUWJTXLWQY-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.21
Rot. Bonds6

About 3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline

3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline (PubChem CID 80752841) has the molecular formula C11H15FN2O3 and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
PubChem CID80752841
Molecular FormulaC11H15FN2O3
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
SMILESCOCCCN(C)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15FN2O3/c1-13(4-3-5-17-2)10-6-9(12)7-11(8-10)14(15)16/h6-8H,3-5H2,1-2H3
InChIKeySSYUIUWJTXLWQY-UHFFFAOYSA-N
XLogP2.21
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62005043
2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 80752327
ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62004462
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol
CID 107203458
N-butyl-3-chloro-N-methyl-5-nitroaniline
CID 146667663
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 80752089
1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104529655
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline
CID 80752826
2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 80753039
3-hydrazinyl-N-(2-methoxyethyl)-N-(3-methoxypropyl)-5-nitroaniline
CID 80899821

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline?
The IUPAC name of 3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline (CID 80752841) is 3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline.
What is the SMILES notation for 3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline?
The canonical SMILES for 3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline is COCCCN(C)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline?
The InChIKey is SSYUIUWJTXLWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3/c1-13(4-3-5-17-2)10-6-9(12)7-11(8-10)14(15)16/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline?
3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline has a molecular weight of 242.25 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline is sourced from PubChem (CID 80752841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).