3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine

C14H13F2N3O2 — CID 80749061

IUPAC3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(Nc2cc(F)ccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13F2N3O2/c1-2-17-10-6-11(8-12(7-10)19(20)21)18-14-5-9(15)3-4-13(14)16/h3-8,17-18H,2H2,1H3
InChIKeyKOEFVRKVOCOYMI-UHFFFAOYSA-N
MW293.27 g/mol
LogP4.05
Rot. Bonds5

About 3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine

3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine (PubChem CID 80749061) has the molecular formula C14H13F2N3O2 and a molecular weight of 293.27 g/mol. Its IUPAC name is 3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
PubChem CID80749061
Molecular FormulaC14H13F2N3O2
Molecular Weight293.27 g/mol
Exact Mass293.10
IUPAC Name3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(Nc2cc(F)ccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13F2N3O2/c1-2-17-10-6-11(8-12(7-10)19(20)21)18-14-5-9(15)3-4-13(14)16/h3-8,17-18H,2H2,1H3
InChIKeyKOEFVRKVOCOYMI-UHFFFAOYSA-N
XLogP4.05
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80768290
3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80761185
3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80748621
3-(3,5-difluorophenoxy)-N-ethyl-5-nitroaniline
CID 80880134
3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80750558
3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80729876
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
2,5-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574524
3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128
6-[3-(ethylamino)-5-nitroanilino]hexan-1-ol
CID 107855192
3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80888503
3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline
CID 81314543

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine (CID 80749061) is 3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine is CCNc1cc(Nc2cc(F)ccc2F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The InChIKey is KOEFVRKVOCOYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2/c1-2-17-10-6-11(8-12(7-10)19(20)21)18-14-5-9(15)3-4-13(14)16/h3-8,17-18H,2H2,1H3.
What are the key properties of 3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine has a molecular weight of 293.27 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80749061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).