3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine

C14H14FN3O2 — CID 80802207

IUPAC3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine
SMILESCC(Nc1cccc(N)c1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C14H14FN3O2/c1-9(10-5-2-3-6-11(10)15)17-13-8-4-7-12(16)14(13)18(19)20/h2-9,17H,16H2,1H3
InChIKeyCHWRAXJBPDJKGK-UHFFFAOYSA-N
MW275.28 g/mol
LogP3.49
Rot. Bonds4

About 3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine

3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine (PubChem CID 80802207) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine
PubChem CID80802207
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine
SMILESCC(Nc1cccc(N)c1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C14H14FN3O2/c1-9(10-5-2-3-6-11(10)15)17-13-8-4-7-12(16)14(13)18(19)20/h2-9,17H,16H2,1H3
InChIKeyCHWRAXJBPDJKGK-UHFFFAOYSA-N
XLogP3.49
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine
CID 80782253
3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 104830497
4-N-[1-(2-fluorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 80802205
2-fluoro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 43194893
3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80833387
3-N-(4-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80782613
3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline
CID 61226059
2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80843953
2-N-(3-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733586
2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 115545326
2,6-difluoro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
CID 103828365
methyl 2-(3-fluoro-2-nitroanilino)propanoate
CID 60790084

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine (CID 80802207) is 3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine is CC(Nc1cccc(N)c1[N+](=O)[O-])c1ccccc1F.
What is the InChIKey of 3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine?
The InChIKey is CHWRAXJBPDJKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-9(10-5-2-3-6-11(10)15)17-13-8-4-7-12(16)14(13)18(19)20/h2-9,17H,16H2,1H3.
What are the key properties of 3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine?
3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine has a molecular weight of 275.28 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80802207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).