3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine

C8H12F3N3O2S — CID 43651679

IUPAC3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine
SMILESCS(=O)(=O)CCC(N)c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C8H12F3N3O2S/c1-17(15,16)3-2-5(12)7-13-4-6(14-7)8(9,10)11/h4-5H,2-3,12H2,1H3,(H,13,14)
InChIKeyPGJASFRZBWXXSF-UHFFFAOYSA-N
MW271.26 g/mol
LogP0.86
Rot. Bonds4

About 3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine

3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine (PubChem CID 43651679) has the molecular formula C8H12F3N3O2S and a molecular weight of 271.26 g/mol. Its IUPAC name is 3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine
PubChem CID43651679
Molecular FormulaC8H12F3N3O2S
Molecular Weight271.26 g/mol
Exact Mass271.06
IUPAC Name3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine
SMILESCS(=O)(=O)CCC(N)c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C8H12F3N3O2S/c1-17(15,16)3-2-5(12)7-13-4-6(14-7)8(9,10)11/h4-5H,2-3,12H2,1H3,(H,13,14)
InChIKeyPGJASFRZBWXXSF-UHFFFAOYSA-N
XLogP0.86
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine
CID 43649883
1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine
CID 43651692
1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine
CID 43651719
methyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate
CID 102970456
2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784634
4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine
CID 105113529
1-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]ethanamine
CID 84766816
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine
CID 115848231
1-(5-methyl-3-pyridinyl)-3-methylsulfonylpropan-1-amine
CID 114984298
3-methylsulfonyl-1-pyridin-3-ylpropan-1-amine
CID 62602759
2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanamine;hydrochloride
CID 71283927
1-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]butan-1-amine
CID 43650551

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine?
The IUPAC name of 3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine (CID 43651679) is 3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine is CS(=O)(=O)CCC(N)c1ncc(C(F)(F)F)[nH]1.
What is the InChIKey of 3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine?
The InChIKey is PGJASFRZBWXXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2S/c1-17(15,16)3-2-5(12)7-13-4-6(14-7)8(9,10)11/h4-5H,2-3,12H2,1H3,(H,13,14).
What are the key properties of 3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine?
3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine has a molecular weight of 271.26 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine is sourced from PubChem (CID 43651679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).