N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine

C14H18F2N2O2S — CID 43455310

IUPACN-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESO=S(=O)(c1ccc(NC2CN3CCC2CC3)cc1)C(F)F
InChIInChI=1S/C14H18F2N2O2S/c15-14(16)21(19,20)12-3-1-11(2-4-12)17-13-9-18-7-5-10(13)6-8-18/h1-4,10,13-14,17H,5-9H2
InChIKeyXXJKVZJCYWJZIY-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.19
Rot. Bonds4

About N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43455310) has the molecular formula C14H18F2N2O2S and a molecular weight of 316.37 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43455310
Molecular FormulaC14H18F2N2O2S
Molecular Weight316.37 g/mol
Exact Mass316.11
IUPAC NameN-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESO=S(=O)(c1ccc(NC2CN3CCC2CC3)cc1)C(F)F
InChIInChI=1S/C14H18F2N2O2S/c15-14(16)21(19,20)12-3-1-11(2-4-12)17-13-9-18-7-5-10(13)6-8-18/h1-4,10,13-14,17H,5-9H2
InChIKeyXXJKVZJCYWJZIY-UHFFFAOYSA-N
XLogP2.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28975416
1-cyclopropyl-N-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 47046027
4-(difluoromethylsulfonyl)-N-(4-methylcyclohexyl)aniline
CID 43455320
[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea
CID 43745037
N-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline
CID 65027258
1-cyclohexyl-N-[4-(difluoromethylsulfonyl)phenyl]piperidin-3-amine
CID 133296240
N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121567
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617024
N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43732240
N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121635
3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide
CID 43121602
1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine
CID 133473353

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 43455310) is N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine is O=S(=O)(c1ccc(NC2CN3CCC2CC3)cc1)C(F)F.
What is the InChIKey of N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is XXJKVZJCYWJZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2S/c15-14(16)21(19,20)12-3-1-11(2-4-12)17-13-9-18-7-5-10(13)6-8-18/h1-4,10,13-14,17H,5-9H2.
What are the key properties of N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 316.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43455310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).