2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine

C13H15FN4O2 — CID 154160345

IUPAC2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine
SMILESCC(c1ccc(F)cc1)C1(N)C=C(N)C([N+](=O)[O-])=CN1
InChIInChI=1S/C13H15FN4O2/c1-8(9-2-4-10(14)5-3-9)13(16)6-11(15)12(7-17-13)18(19)20/h2-8,17H,15-16H2,1H3
InChIKeyHQXYHYVAWXGHGD-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.15
Rot. Bonds3

About 2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine

2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine (PubChem CID 154160345) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine
PubChem CID154160345
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine
SMILESCC(c1ccc(F)cc1)C1(N)C=C(N)C([N+](=O)[O-])=CN1
InChIInChI=1S/C13H15FN4O2/c1-8(9-2-4-10(14)5-3-9)13(16)6-11(15)12(7-17-13)18(19)20/h2-8,17H,15-16H2,1H3
InChIKeyHQXYHYVAWXGHGD-UHFFFAOYSA-N
XLogP1.15
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[(5-fluoro-2-methylphenyl)methyl]-5-nitro-1H-pyrimidine-2,4-diamine
CID 154308069
3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80802455
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-nitroaniline
CID 30226768
(1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81348173
(2R)-2-(4-fluorophenyl)propanoate
CID 7005039
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
1-fluoro-4-[(1S)-1-nitrosoethyl]benzene
CID 89270083
1-fluoro-4-[(1S)-1-(4-fluorophenyl)sulfonylethyl]benzene
CID 139197599
N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline
CID 106493194
3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one
CID 162174557
5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine
CID 162519842
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine?
The IUPAC name of 2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine (CID 154160345) is 2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine.
What is the SMILES notation for 2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine?
The canonical SMILES for 2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine is CC(c1ccc(F)cc1)C1(N)C=C(N)C([N+](=O)[O-])=CN1.
What is the InChIKey of 2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine?
The InChIKey is HQXYHYVAWXGHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-8(9-2-4-10(14)5-3-9)13(16)6-11(15)12(7-17-13)18(19)20/h2-8,17H,15-16H2,1H3.
What are the key properties of 2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine?
2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine has a molecular weight of 278.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-pyridine-2,4-diamine is sourced from PubChem (CID 154160345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).