3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane

C12H14FN3O2 — CID 176615798

IUPAC3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1C2CC1CN(c1ccc([N+](=O)[O-])cc1F)C2
InChIInChI=1S/C12H14FN3O2/c1-14-9-4-10(14)7-15(6-9)12-3-2-8(16(17)18)5-11(12)13/h2-3,5,9-10H,4,6-7H2,1H3
InChIKeyQBELAKNSTPJHLH-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.63
Rot. Bonds2

About 3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane

3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 176615798) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID176615798
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1C2CC1CN(c1ccc([N+](=O)[O-])cc1F)C2
InChIInChI=1S/C12H14FN3O2/c1-14-9-4-10(14)7-15(6-9)12-3-2-8(16(17)18)5-11(12)13/h2-3,5,9-10H,4,6-7H2,1H3
InChIKeyQBELAKNSTPJHLH-UHFFFAOYSA-N
XLogP1.63
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322945
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228417
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
CID 176705419
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
8-(2-fluoro-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739526
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane (CID 176615798) is 3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane is CN1C2CC1CN(c1ccc([N+](=O)[O-])cc1F)C2.
What is the InChIKey of 3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is QBELAKNSTPJHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-14-9-4-10(14)7-15(6-9)12-3-2-8(16(17)18)5-11(12)13/h2-3,5,9-10H,4,6-7H2,1H3.
What are the key properties of 3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane?
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 251.26 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 176615798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).