N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)methanamine

C10H15F2N3O2S — CID 54914958

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESO=S1(=O)CCC(CNCc2nccn2C(F)F)C1
InChIInChI=1S/C10H15F2N3O2S/c11-10(12)15-3-2-14-9(15)6-13-5-8-1-4-18(16,17)7-8/h2-3,8,10,13H,1,4-7H2
InChIKeyBTBMKFGZRAYGBE-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.80
Rot. Bonds5

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)methanamine

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 54914958) has the molecular formula C10H15F2N3O2S and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID54914958
Molecular FormulaC10H15F2N3O2S
Molecular Weight279.31 g/mol
Exact Mass279.09
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESO=S1(=O)CCC(CNCc2nccn2C(F)F)C1
InChIInChI=1S/C10H15F2N3O2S/c11-10(12)15-3-2-14-9(15)6-13-5-8-1-4-18(16,17)7-8/h2-3,8,10,13H,1,4-7H2
InChIKeyBTBMKFGZRAYGBE-UHFFFAOYSA-N
XLogP0.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,2-Dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate
CID 11617239
1-(2-Methyl-3-methylsulfonylpropyl)-2-propylimidazole
CID 75433231
2-[2-(4,4-difluorobut-3-enylsulfonyl)propyl]-1H-imidazole
CID 67757666
3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 87246757
2-(1-methylimidazol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 91241686
1-[4-(Trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium
CID 175165985
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 43088501
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothian-4-amine
CID 43615241
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfonylpropan-1-amine
CID 54905373
N-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine
CID 56787403
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfonylethanamine
CID 60918922
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 61856782

Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (CID 54914958) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is O=S1(=O)CCC(CNCc2nccn2C(F)F)C1.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is BTBMKFGZRAYGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O2S/c11-10(12)15-3-2-14-9(15)6-13-5-8-1-4-18(16,17)7-8/h2-3,8,10,13H,1,4-7H2.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 279.31 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 54914958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).