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

C9H13F2N3S — CID 103701626

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]thiolan-3-amine
SMILESFC(F)n1ccnc1CNC1CCSC1
InChIInChI=1S/C9H13F2N3S/c10-9(11)14-3-2-12-8(14)5-13-7-1-4-15-6-7/h2-3,7,9,13H,1,4-6H2
InChIKeyKMRNDCYDGXHBBG-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.87
Rot. Bonds4

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

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]thiolan-3-amine (PubChem CID 103701626) has the molecular formula C9H13F2N3S and a molecular weight of 233.29 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]thiolan-3-amine
PubChem CID103701626
Molecular FormulaC9H13F2N3S
Molecular Weight233.29 g/mol
Exact Mass233.08
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]thiolan-3-amine
SMILESFC(F)n1ccnc1CNC1CCSC1
InChIInChI=1S/C9H13F2N3S/c10-9(11)14-3-2-12-8(14)5-13-7-1-4-15-6-7/h2-3,7,9,13H,1,4-6H2
InChIKeyKMRNDCYDGXHBBG-UHFFFAOYSA-N
XLogP1.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]thiolan-3-amine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]thiolan-3-amine (CID 103701626) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]thiolan-3-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]thiolan-3-amine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]thiolan-3-amine is FC(F)n1ccnc1CNC1CCSC1.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]thiolan-3-amine?
The InChIKey is KMRNDCYDGXHBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3S/c10-9(11)14-3-2-12-8(14)5-13-7-1-4-15-6-7/h2-3,7,9,13H,1,4-6H2.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]thiolan-3-amine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]thiolan-3-amine has a molecular weight of 233.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]thiolan-3-amine is sourced from PubChem (CID 103701626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).