1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one

C8H5F3N2O3 — CID 117047413

IUPAC1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one
SMILESO=C(Cc1ncccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H5F3N2O3/c9-8(10,11)7(14)4-5-6(13(15)16)2-1-3-12-5/h1-3H,4H2
InChIKeySOEXAPIANMPDIM-UHFFFAOYSA-N
MW234.13 g/mol
LogP1.66
Rot. Bonds3

About 1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one

1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one (PubChem CID 117047413) has the molecular formula C8H5F3N2O3 and a molecular weight of 234.13 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one
PubChem CID117047413
Molecular FormulaC8H5F3N2O3
Molecular Weight234.13 g/mol
Exact Mass234.03
IUPAC Name1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one
SMILESO=C(Cc1ncccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H5F3N2O3/c9-8(10,11)7(14)4-5-6(13(15)16)2-1-3-12-5/h1-3H,4H2
InChIKeySOEXAPIANMPDIM-UHFFFAOYSA-N
XLogP1.66
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 51.66
H-Bond Donors ≤ 50
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

1,1,1-trifluoro-3-(3-methyl-2-pyridinyl)propan-2-one
CID 15357183
(3-nitro-2-pyridinyl)methylphosphonic acid
CID 69136226
4-(3-nitro-2-pyridinyl)butanamide
CID 163212150
2-[(3,5-difluorophenyl)methyl]-3-nitropyridine
CID 58459200
1-(3-nitro-2-pyridinyl)-2-phenylethanone
CID 19034910
3-methyl-1-(3-nitro-2-pyridinyl)butan-2-ol
CID 63200954
fluoro 2-(2-nitrophenyl)acetate
CID 174655979
(3-nitro-2-pyridinyl) trifluoromethanesulfonate
CID 3252111
chloro 3-nitropyridine-2-carboxylate
CID 174298858
2-(2-chloro-2-cyclopropylethyl)-3-nitropyridine
CID 63353206
2-(2-bromo-2-phenylethyl)-3-nitropyridine
CID 63203042
3-nitro-2-prop-1-en-2-ylpyridine
CID 170548751

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one (CID 117047413) is 1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one is O=C(Cc1ncccc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one?
The InChIKey is SOEXAPIANMPDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O3/c9-8(10,11)7(14)4-5-6(13(15)16)2-1-3-12-5/h1-3H,4H2.
What are the key properties of 1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one?
1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one has a molecular weight of 234.13 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(3-nitro-2-pyridinyl)propan-2-one is sourced from PubChem (CID 117047413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).