3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine

C14H14FN3O2 — CID 80802455

IUPAC3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine
SMILESCC(Nc1cc(N)cc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C14H14FN3O2/c1-9(10-2-4-11(15)5-3-10)17-13-6-12(16)7-14(8-13)18(19)20/h2-9,17H,16H2,1H3
InChIKeyJQXVTGCGXRSBDQ-UHFFFAOYSA-N
MW275.28 g/mol
LogP3.49
Rot. Bonds4

About 3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine

3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine (PubChem CID 80802455) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine
PubChem CID80802455
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine
SMILESCC(Nc1cc(N)cc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C14H14FN3O2/c1-9(10-2-4-11(15)5-3-10)17-13-6-12(16)7-14(8-13)18(19)20/h2-9,17H,16H2,1H3
InChIKeyJQXVTGCGXRSBDQ-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

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-nitroaniline
CID 30226768
N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 116650541
3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline
CID 80732004
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline
CID 106493194
4-fluoro-3-methyl-N-[1-(4-nitrophenyl)ethyl]aniline
CID 62810884
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline
CID 107334467
3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine
CID 80807015
2,4-difluoro-N-[1-(4-fluorophenyl)ethyl]-5-nitroaniline
CID 43725174
3,5-dichloro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43081131
5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80824941

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine (CID 80802455) is 3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine is CC(Nc1cc(N)cc([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of 3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine?
The InChIKey is JQXVTGCGXRSBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-9(10-2-4-11(15)5-3-10)17-13-6-12(16)7-14(8-13)18(19)20/h2-9,17H,16H2,1H3.
What are the key properties of 3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine?
3-N-[1-(4-fluorophenyl)ethyl]-5-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-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80802455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).