N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-nitropyridin-3-amine

C14H14FN3O2 — CID 115689674

IUPACN-[2-(4-fluoro-2-methylphenyl)ethyl]-2-nitropyridin-3-amine
SMILESCc1cc(F)ccc1CCNc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C14H14FN3O2/c1-10-9-12(15)5-4-11(10)6-8-16-13-3-2-7-17-14(13)18(19)20/h2-5,7,9,16H,6,8H2,1H3
InChIKeyPFVGJOPJUYSRHW-UHFFFAOYSA-N
MW275.28 g/mol
LogP3.09
Rot. Bonds5

About N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-nitropyridin-3-amine

N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-nitropyridin-3-amine (PubChem CID 115689674) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-nitropyridin-3-amine.

Molecular Properties

Compound NameN-[2-(4-fluoro-2-methylphenyl)ethyl]-2-nitropyridin-3-amine
PubChem CID115689674
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC NameN-[2-(4-fluoro-2-methylphenyl)ethyl]-2-nitropyridin-3-amine
SMILESCc1cc(F)ccc1CCNc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C14H14FN3O2/c1-10-9-12(15)5-4-11(10)6-8-16-13-3-2-7-17-14(13)18(19)20/h2-5,7,9,16H,6,8H2,1H3
InChIKeyPFVGJOPJUYSRHW-UHFFFAOYSA-N
XLogP3.09
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-(2-methylphenyl)ethyl]-2-nitropyridin-3-amine
CID 115585466
2-nitro-N-[(E)-pent-3-enyl]pyridin-3-amine
CID 115628495
2-nitro-N-pent-4-ynylpyridin-3-amine
CID 103704442
2-N,2-N-dimethyl-1-N-(2-nitro-3-pyridinyl)propane-1,2-diamine
CID 115586001
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine
CID 115586003
N'-methyl-N-(2-nitro-3-pyridinyl)-N'-phenylpropane-1,3-diamine
CID 115585416
N-methyl-2-nitropyridin-3-amine
CID 555983
N-(2-cyclopentylethyl)-2-nitropyridin-3-amine
CID 112685150
2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine
CID 115585673
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitropyridin-3-amine
CID 103703201
N-[2-(4-methylcyclohexyl)ethyl]-2-nitropyridin-3-amine
CID 104540743
4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
CID 115613228

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-nitropyridin-3-amine?
The IUPAC name of N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-nitropyridin-3-amine (CID 115689674) is N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-nitropyridin-3-amine.
What is the SMILES notation for N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-nitropyridin-3-amine?
The canonical SMILES for N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-nitropyridin-3-amine is Cc1cc(F)ccc1CCNc1cccnc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-nitropyridin-3-amine?
The InChIKey is PFVGJOPJUYSRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-10-9-12(15)5-4-11(10)6-8-16-13-3-2-7-17-14(13)18(19)20/h2-5,7,9,16H,6,8H2,1H3.
What are the key properties of N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-nitropyridin-3-amine?
N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-nitropyridin-3-amine has a molecular weight of 275.28 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-nitropyridin-3-amine is sourced from PubChem (CID 115689674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).