N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline

C14H13FN2O4 — CID 80752662

IUPACN-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline
SMILESCOc1cc(Nc2cc(F)cc([N+](=O)[O-])c2)cc(OC)c1
InChIInChI=1S/C14H13FN2O4/c1-20-13-6-11(7-14(8-13)21-2)16-10-3-9(15)4-12(5-10)17(18)19/h3-8,16H,1-2H3
InChIKeyLXHGJUGPYBZLAU-UHFFFAOYSA-N
MW292.27 g/mol
LogP3.49
Rot. Bonds5

About N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline

N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline (PubChem CID 80752662) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline
PubChem CID80752662
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC NameN-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline
SMILESCOc1cc(Nc2cc(F)cc([N+](=O)[O-])c2)cc(OC)c1
InChIInChI=1S/C14H13FN2O4/c1-20-13-6-11(7-14(8-13)21-2)16-10-3-9(15)4-12(5-10)17(18)19/h3-8,16H,1-2H3
InChIKeyLXHGJUGPYBZLAU-UHFFFAOYSA-N
XLogP3.49
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 53.49
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

3-fluoro-N-(4-fluorophenyl)-5-nitroaniline
CID 80752071
1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
CID 80752219
N-(3-chloro-5-fluorophenyl)-3-fluoro-5-nitroaniline
CID 107368860
3,5-dichloro-4-fluoro-N-(3-fluoro-5-nitrophenyl)aniline
CID 107576838
4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline
CID 80751738
4-(3-methoxy-5-nitroanilino)benzoic acid
CID 80742746
2,3,5,6-tetrafluoro-N-(3-fluoro-5-nitrophenyl)aniline
CID 107645553
N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
CID 80731817
N-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133362693
N-(3-fluoro-5-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 107335345
methyl 2-(3-fluoro-5-nitroanilino)propanoate
CID 60875357
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline?
The IUPAC name of N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline (CID 80752662) is N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline is COc1cc(Nc2cc(F)cc([N+](=O)[O-])c2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline?
The InChIKey is LXHGJUGPYBZLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-20-13-6-11(7-14(8-13)21-2)16-10-3-9(15)4-12(5-10)17(18)19/h3-8,16H,1-2H3.
What are the key properties of N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline?
N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline has a molecular weight of 292.27 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline is sourced from PubChem (CID 80752662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).