2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride

C14H16ClFN4O2 — CID 22662253

IUPAC2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
SMILESCC(Nc1c(F)cccc1[N+](=O)[O-])c1cc(N)ccc1N.Cl
InChIInChI=1S/C14H15FN4O2.ClH/c1-8(10-7-9(16)5-6-12(10)17)18-14-11(15)3-2-4-13(14)19(20)21;/h2-8,18H,16-17H2,1H3;1H
InChIKeyQPMDJSLMBBBVAP-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.49
Rot. Bonds4

About 2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride

2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride (PubChem CID 22662253) has the molecular formula C14H16ClFN4O2 and a molecular weight of 326.76 g/mol. Its IUPAC name is 2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
PubChem CID22662253
Molecular FormulaC14H16ClFN4O2
Molecular Weight326.76 g/mol
Exact Mass326.09
IUPAC Name2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
SMILESCC(Nc1c(F)cccc1[N+](=O)[O-])c1cc(N)ccc1N.Cl
InChIInChI=1S/C14H15FN4O2.ClH/c1-8(10-7-9(16)5-6-12(10)17)18-14-11(15)3-2-4-13(14)19(20)21;/h2-8,18H,16-17H2,1H3;1H
InChIKeyQPMDJSLMBBBVAP-UHFFFAOYSA-N
XLogP3.49
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306465
2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
CID 22662399
N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306216
2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline
CID 81306227
2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
CID 22662352
3-(2-fluoro-6-nitroanilino)-2-methylbutan-2-ol
CID 81310688
2-fluoro-6-nitro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 113486920
(2-fluoro-6-nitrophenyl)hydrazine
CID 81310893
2-fluoro-6-nitroaniline;hydrochloride
CID 169225840
2,6-difluoro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
CID 103828365
N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline
CID 81310002
N-(dicyclopropylmethyl)-2-fluoro-6-nitroaniline
CID 81309811

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride?
The IUPAC name of 2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride (CID 22662253) is 2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride.
What is the SMILES notation for 2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride?
The canonical SMILES for 2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride is CC(Nc1c(F)cccc1[N+](=O)[O-])c1cc(N)ccc1N.Cl.
What is the InChIKey of 2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride?
The InChIKey is QPMDJSLMBBBVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O2.ClH/c1-8(10-7-9(16)5-6-12(10)17)18-14-11(15)3-2-4-13(14)19(20)21;/h2-8,18H,16-17H2,1H3;1H.
What are the key properties of 2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride?
2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride has a molecular weight of 326.76 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride is sourced from PubChem (CID 22662253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).