N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine

C15H24F2N2O2S — CID 98220490

IUPACN-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine
SMILESO=S(=O)(C(F)F)N1CCC(CNC[C@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C15H24F2N2O2S/c16-15(17)22(20,21)19-5-3-11(4-6-19)9-18-10-14-8-12-1-2-13(14)7-12/h1-2,11-15,18H,3-10H2/t12-,13-,14+/m0/s1
InChIKeyANOMLKRJTKNBDP-MELADBBJSA-N
MW334.43 g/mol
LogP2.05
Rot. Bonds6

About N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine

N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine (PubChem CID 98220490) has the molecular formula C15H24F2N2O2S and a molecular weight of 334.43 g/mol. Its IUPAC name is N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine
PubChem CID98220490
Molecular FormulaC15H24F2N2O2S
Molecular Weight334.43 g/mol
Exact Mass334.15
IUPAC NameN-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine
SMILESO=S(=O)(C(F)F)N1CCC(CNC[C@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C15H24F2N2O2S/c16-15(17)22(20,21)19-5-3-11(4-6-19)9-18-10-14-8-12-1-2-13(14)7-12/h1-2,11-15,18H,3-10H2/t12-,13-,14+/m0/s1
InChIKeyANOMLKRJTKNBDP-MELADBBJSA-N
XLogP2.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 75377988
N-(cyclohex-3-en-1-ylmethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 75387504
N-(cyclohex-3-en-1-ylmethyl)-1-(trifluoromethylsulfonyl)piperidin-4-amine
CID 75387534
N-(cyclohex-3-en-1-ylmethyl)-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 75431534
N-[[(1S)-cyclohex-3-en-1-yl]methyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 97240062
N-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 97240063
N-[[(1S)-cyclohex-3-en-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-amine
CID 97240146
N-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-amine
CID 97240147
N-[[(1S)-cyclohex-3-en-1-yl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 97326166
N-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 97326167
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 98220489
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium
CID 2168308

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine?
The IUPAC name of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine (CID 98220490) is N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine.
What is the SMILES notation for N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine?
The canonical SMILES for N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine is O=S(=O)(C(F)F)N1CCC(CNC[C@H]2C[C@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine?
The InChIKey is ANOMLKRJTKNBDP-MELADBBJSA-N. The full InChI is InChI=1S/C15H24F2N2O2S/c16-15(17)22(20,21)19-5-3-11(4-6-19)9-18-10-14-8-12-1-2-13(14)7-12/h1-2,11-15,18H,3-10H2/t12-,13-,14+/m0/s1.
What are the key properties of N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine?
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine has a molecular weight of 334.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine is sourced from PubChem (CID 98220490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).