N-(4-nitrophenyl)-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)ethane-1,2-diamine

C13H10F4N4O2 — CID 133370714

IUPACN-(4-nitrophenyl)-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2c(F)c(F)nc(F)c2F)cc1
InChIInChI=1S/C13H10F4N4O2/c14-9-11(10(15)13(17)20-12(9)16)19-6-5-18-7-1-3-8(4-2-7)21(22)23/h1-4,18H,5-6H2,(H,19,20)
InChIKeyBATQADGYGKAVOG-UHFFFAOYSA-N
MW330.24 g/mol
LogP3.07
Rot. Bonds6

About N-(4-nitrophenyl)-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)ethane-1,2-diamine

N-(4-nitrophenyl)-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)ethane-1,2-diamine (PubChem CID 133370714) has the molecular formula C13H10F4N4O2 and a molecular weight of 330.24 g/mol. Its IUPAC name is N-(4-nitrophenyl)-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)ethane-1,2-diamine
PubChem CID133370714
Molecular FormulaC13H10F4N4O2
Molecular Weight330.24 g/mol
Exact Mass330.07
IUPAC NameN-(4-nitrophenyl)-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2c(F)c(F)nc(F)c2F)cc1
InChIInChI=1S/C13H10F4N4O2/c14-9-11(10(15)13(17)20-12(9)16)19-6-5-18-7-1-3-8(4-2-7)21(22)23/h1-4,18H,5-6H2,(H,19,20)
InChIKeyBATQADGYGKAVOG-UHFFFAOYSA-N
XLogP3.07
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040829
N-(3-chloropropyl)-4-nitroaniline
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N-(3,3-dimethylbutyl)-4-nitroaniline
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O-[2-(4-nitroanilino)ethyl]hydroxylamine
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N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine
CID 18522688
N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291539
N-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 26446006
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
4-nitro-N-(3-trimethoxysilylpropyl)aniline
CID 71345745
N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine
CID 57007665

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N-(4-nitrophenyl)-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)ethane-1,2-diamine (CID 133370714) is N-(4-nitrophenyl)-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N-(4-nitrophenyl)-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N-(4-nitrophenyl)-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNc2c(F)c(F)nc(F)c2F)cc1.
What is the InChIKey of N-(4-nitrophenyl)-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)ethane-1,2-diamine?
The InChIKey is BATQADGYGKAVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N4O2/c14-9-11(10(15)13(17)20-12(9)16)19-6-5-18-7-1-3-8(4-2-7)21(22)23/h1-4,18H,5-6H2,(H,19,20).
What are the key properties of N-(4-nitrophenyl)-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)ethane-1,2-diamine?
N-(4-nitrophenyl)-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)ethane-1,2-diamine has a molecular weight of 330.24 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 133370714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).