2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline

C13H19FN2O4 — CID 107260361

IUPAC2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline
SMILESCCCOCCCNc1cc(OC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H19FN2O4/c1-3-6-20-7-4-5-15-11-9-13(19-2)12(16(17)18)8-10(11)14/h8-9,15H,3-7H2,1-2H3
InChIKeyZBLHOMWFSHTFCF-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.97
Rot. Bonds9

About 2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline

2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline (PubChem CID 107260361) has the molecular formula C13H19FN2O4 and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline
PubChem CID107260361
Molecular FormulaC13H19FN2O4
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline
SMILESCCCOCCCNc1cc(OC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H19FN2O4/c1-3-6-20-7-4-5-15-11-9-13(19-2)12(16(17)18)8-10(11)14/h8-9,15H,3-7H2,1-2H3
InChIKeyZBLHOMWFSHTFCF-UHFFFAOYSA-N
XLogP2.97
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
CID 83005885
2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline
CID 97063282
6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152
5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol
CID 107269258
2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid
CID 104700112
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
CID 107260005
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 107260550
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)acetamide
CID 86802918
tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
CID 103883319

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline?
The IUPAC name of 2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline (CID 107260361) is 2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline.
What is the SMILES notation for 2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline?
The canonical SMILES for 2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline is CCCOCCCNc1cc(OC)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline?
The InChIKey is ZBLHOMWFSHTFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4/c1-3-6-20-7-4-5-15-11-9-13(19-2)12(16(17)18)8-10(11)14/h8-9,15H,3-7H2,1-2H3.
What are the key properties of 2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline?
2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline has a molecular weight of 286.30 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline is sourced from PubChem (CID 107260361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).