5-fluoro-N-(4-methoxyphenyl)-N-methyl-2,4-dinitroaniline

C14H12FN3O5 — CID 11681314

IUPAC5-fluoro-N-(4-methoxyphenyl)-N-methyl-2,4-dinitroaniline
SMILESCOc1ccc(N(C)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12FN3O5/c1-16(9-3-5-10(23-2)6-4-9)13-7-11(15)12(17(19)20)8-14(13)18(21)22/h3-8H,1-2H3
InChIKeyAFLLNFJBMBHXMR-UHFFFAOYSA-N
MW321.26 g/mol
LogP3.42
Rot. Bonds5

About 5-fluoro-N-(4-methoxyphenyl)-N-methyl-2,4-dinitroaniline

5-fluoro-N-(4-methoxyphenyl)-N-methyl-2,4-dinitroaniline (PubChem CID 11681314) has the molecular formula C14H12FN3O5 and a molecular weight of 321.26 g/mol. Its IUPAC name is 5-fluoro-N-(4-methoxyphenyl)-N-methyl-2,4-dinitroaniline.

Molecular Properties

Compound Name5-fluoro-N-(4-methoxyphenyl)-N-methyl-2,4-dinitroaniline
PubChem CID11681314
Molecular FormulaC14H12FN3O5
Molecular Weight321.26 g/mol
Exact Mass321.08
IUPAC Name5-fluoro-N-(4-methoxyphenyl)-N-methyl-2,4-dinitroaniline
SMILESCOc1ccc(N(C)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12FN3O5/c1-16(9-3-5-10(23-2)6-4-9)13-7-11(15)12(17(19)20)8-14(13)18(21)22/h3-8H,1-2H3
InChIKeyAFLLNFJBMBHXMR-UHFFFAOYSA-N
XLogP3.42
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2,4-Dinitro-4'-methoxydiphenylamine
CID 260958
1-(4-Methoxyphenyl)-4-(4-nitrophenyl)piperazine
CID 5134657
2,4-Dinitro-3'-methoxydiphenylamine
CID 4427822
N-(3-Methoxyphenyl)picrylamine
CID 473558
1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 3786630
N-(4-Methoxyphenyl)picrylamine
CID 4257825
2,4-dinitro-N-(4-octoxyphenyl)aniline
CID 464186
2,4-Dinitro-2'-methoxydiphenylamine
CID 625801
Cambridge id 6627209
CID 2906184
4'-Phenoxy-2,4,6-trinitrodiphenylamine
CID 4401886
4-methoxy-N,N-dimethyl-2-nitroaniline
CID 10262083
[4-(2,4-Dinitroanilino)phenyl] propanoate
CID 464187

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(4-methoxyphenyl)-N-methyl-2,4-dinitroaniline?
The IUPAC name of 5-fluoro-N-(4-methoxyphenyl)-N-methyl-2,4-dinitroaniline (CID 11681314) is 5-fluoro-N-(4-methoxyphenyl)-N-methyl-2,4-dinitroaniline.
What is the SMILES notation for 5-fluoro-N-(4-methoxyphenyl)-N-methyl-2,4-dinitroaniline?
The canonical SMILES for 5-fluoro-N-(4-methoxyphenyl)-N-methyl-2,4-dinitroaniline is COc1ccc(N(C)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 5-fluoro-N-(4-methoxyphenyl)-N-methyl-2,4-dinitroaniline?
The InChIKey is AFLLNFJBMBHXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O5/c1-16(9-3-5-10(23-2)6-4-9)13-7-11(15)12(17(19)20)8-14(13)18(21)22/h3-8H,1-2H3.
What are the key properties of 5-fluoro-N-(4-methoxyphenyl)-N-methyl-2,4-dinitroaniline?
5-fluoro-N-(4-methoxyphenyl)-N-methyl-2,4-dinitroaniline has a molecular weight of 321.26 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(4-methoxyphenyl)-N-methyl-2,4-dinitroaniline is sourced from PubChem (CID 11681314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).