N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfonylpropan-1-amine

C9H15F2N3O2S — CID 54905373

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1nccn1C(F)F
InChIInChI=1S/C9H15F2N3O2S/c1-17(15,16)6-2-3-12-7-8-13-4-5-14(8)9(10)11/h4-5,9,12H,2-3,6-7H2,1H3
InChIKeyNDHIMZJXGBBOLR-UHFFFAOYSA-N
MW267.30 g/mol
LogP0.80
Rot. Bonds7

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfonylpropan-1-amine

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfonylpropan-1-amine (PubChem CID 54905373) has the molecular formula C9H15F2N3O2S and a molecular weight of 267.30 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfonylpropan-1-amine
PubChem CID54905373
Molecular FormulaC9H15F2N3O2S
Molecular Weight267.30 g/mol
Exact Mass267.09
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1nccn1C(F)F
InChIInChI=1S/C9H15F2N3O2S/c1-17(15,16)6-2-3-12-7-8-13-4-5-14(8)9(10)11/h4-5,9,12H,2-3,6-7H2,1H3
InChIKeyNDHIMZJXGBBOLR-UHFFFAOYSA-N
XLogP0.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfonylpropan-1-amine (CID 54905373) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCCNCc1nccn1C(F)F.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is NDHIMZJXGBBOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O2S/c1-17(15,16)6-2-3-12-7-8-13-4-5-14(8)9(10)11/h4-5,9,12H,2-3,6-7H2,1H3.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfonylpropan-1-amine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 267.30 g/mol, XLogP of 0.80, 7 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]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 54905373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).