2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone

C13H14FNOS — CID 107025937

IUPAC2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
SMILESO=C(c1ccc(F)c(S)c1)N1CC2CCC1C2
InChIInChI=1S/C13H14FNOS/c14-11-4-2-9(6-12(11)17)13(16)15-7-8-1-3-10(15)5-8/h2,4,6,8,10,17H,1,3,5,7H2
InChIKeyRUPBQTAPDKKVHE-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.74
Rot. Bonds1

About 2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone

2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone (PubChem CID 107025937) has the molecular formula C13H14FNOS and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
PubChem CID107025937
Molecular FormulaC13H14FNOS
Molecular Weight251.33 g/mol
Exact Mass251.08
IUPAC Name2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
SMILESO=C(c1ccc(F)c(S)c1)N1CC2CCC1C2
InChIInChI=1S/C13H14FNOS/c14-11-4-2-9(6-12(11)17)13(16)15-7-8-1-3-10(15)5-8/h2,4,6,8,10,17H,1,3,5,7H2
InChIKeyRUPBQTAPDKKVHE-UHFFFAOYSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-azabicyclo[2.2.2]octan-2-yl-(3-fluoro-4-sulfanylphenyl)methanone
CID 164882525
(4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 107036405
(2-cyclopentylpyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027342
2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone
CID 79601259
2-azabicyclo[2.2.1]heptan-2-yl-(4-hydrazinylphenyl)methanone
CID 62248377
2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone
CID 47318080
(4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 107031820
1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide
CID 107021942
2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone
CID 54980829
(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027839
(E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid
CID 81475605
3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-fluorobenzenesulfonamide
CID 65389245

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone (CID 107025937) is 2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone is O=C(c1ccc(F)c(S)c1)N1CC2CCC1C2.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone?
The InChIKey is RUPBQTAPDKKVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNOS/c14-11-4-2-9(6-12(11)17)13(16)15-7-8-1-3-10(15)5-8/h2,4,6,8,10,17H,1,3,5,7H2.
What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone?
2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone has a molecular weight of 251.33 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone is sourced from PubChem (CID 107025937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).