2-[(3,5-difluorophenyl)methyl]-3-nitropyridine

C12H8F2N2O2 — CID 58459200

IUPAC2-[(3,5-difluorophenyl)methyl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H8F2N2O2/c13-9-4-8(5-10(14)7-9)6-11-12(16(17)18)2-1-3-15-11/h1-5,7H,6H2
InChIKeyJUHFUJSLCVYJKJ-UHFFFAOYSA-N
MW250.20 g/mol
LogP2.86
Rot. Bonds3

About 2-[(3,5-difluorophenyl)methyl]-3-nitropyridine

2-[(3,5-difluorophenyl)methyl]-3-nitropyridine (PubChem CID 58459200) has the molecular formula C12H8F2N2O2 and a molecular weight of 250.20 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-3-nitropyridine.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-3-nitropyridine
PubChem CID58459200
Molecular FormulaC12H8F2N2O2
Molecular Weight250.20 g/mol
Exact Mass250.06
IUPAC Name2-[(3,5-difluorophenyl)methyl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H8F2N2O2/c13-9-4-8(5-10(14)7-9)6-11-12(16(17)18)2-1-3-15-11/h1-5,7H,6H2
InChIKeyJUHFUJSLCVYJKJ-UHFFFAOYSA-N
XLogP2.86
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one
CID 117047413
(3-nitro-2-pyridinyl)methylphosphonic acid
CID 69136226
2-(2-bromo-2-phenylethyl)-3-nitropyridine
CID 63203042
N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 122158489
2,3-dinitropyridine;hydrazine
CID 175406944
4-(3-nitro-2-pyridinyl)butanamide
CID 163212150
3-methyl-1-(3-nitro-2-pyridinyl)butan-2-ol
CID 63200954
4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
CID 115613228
2-(2-chloro-2-cyclopropylethyl)-3-nitropyridine
CID 63353206
1,3-difluoro-5-(2-nitrophenyl)benzene
CID 134598355
N-methyl-3-nitropyridin-2-amine
CID 556349
1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 9339294

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-3-nitropyridine?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-3-nitropyridine (CID 58459200) is 2-[(3,5-difluorophenyl)methyl]-3-nitropyridine.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-3-nitropyridine?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-3-nitropyridine is O=[N+]([O-])c1cccnc1Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-3-nitropyridine?
The InChIKey is JUHFUJSLCVYJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O2/c13-9-4-8(5-10(14)7-9)6-11-12(16(17)18)2-1-3-15-11/h1-5,7H,6H2.
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-3-nitropyridine?
2-[(3,5-difluorophenyl)methyl]-3-nitropyridine has a molecular weight of 250.20 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-3-nitropyridine is sourced from PubChem (CID 58459200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).