7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone

C13H12F3NO — CID 116576075

IUPAC7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)C1CC2CCC1N2
InChIInChI=1S/C13H12F3NO/c14-9-3-2-7(11(15)12(9)16)13(18)8-5-6-1-4-10(8)17-6/h2-3,6,8,10,17H,1,4-5H2
InChIKeyQHNSUFDGMRKRAO-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.43
Rot. Bonds2

About 7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone

7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone (PubChem CID 116576075) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone
PubChem CID116576075
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)C1CC2CCC1N2
InChIInChI=1S/C13H12F3NO/c14-9-3-2-7(11(15)12(9)16)13(18)8-5-6-1-4-10(8)17-6/h2-3,6,8,10,17H,1,4-5H2
InChIKeyQHNSUFDGMRKRAO-UHFFFAOYSA-N
XLogP2.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

7-azabicyclo[2.2.1]heptan-2-yl-(4-ethylphenyl)methanone
CID 116576133
N-(2,3,5,6-tetrafluorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 107641674
(4-methylpyrrolidin-3-yl)-(2,3,4-trifluorophenyl)methanone
CID 116572633
7-azabicyclo[2.2.1]heptan-2-yl-(2-ethoxyphenyl)methanone
CID 116575878
6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone
CID 114971689
thiolan-3-yl-(2,3,4-trifluorophenyl)methanone
CID 115824372
8-azabicyclo[3.2.1]octan-3-yl-(4-fluoronaphthalen-1-yl)methanone
CID 171949009
(2,2,3,3-tetramethylcyclopropyl)-(2,3,4-trifluorophenyl)methanone
CID 114971637
7-azabicyclo[2.2.1]heptan-2-yl(cyclohexen-1-yl)methanone
CID 106655380
(3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone
CID 62964101
7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone
CID 116575997
(3-ethylcyclopentyl)-(2,3,4-trifluorophenyl)methanone
CID 65407174

Frequently Asked Questions

What is the IUPAC name of 7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of 7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone (CID 116576075) is 7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for 7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for 7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)C1CC2CCC1N2.
What is the InChIKey of 7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone?
The InChIKey is QHNSUFDGMRKRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c14-9-3-2-7(11(15)12(9)16)13(18)8-5-6-1-4-10(8)17-6/h2-3,6,8,10,17H,1,4-5H2.
What are the key properties of 7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone?
7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone has a molecular weight of 255.24 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 116576075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).