3-[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine

C9H14F2N2S — CID 84787493

IUPAC3-[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1ncc(C(C)(F)F)s1
InChIInChI=1S/C9H14F2N2S/c1-9(10,11)7-6-13-8(14-7)4-3-5-12-2/h6,12H,3-5H2,1-2H3
InChIKeyRQXJHQVOZVMRFD-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.41
Rot. Bonds5

About 3-[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine

3-[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine (PubChem CID 84787493) has the molecular formula C9H14F2N2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine
PubChem CID84787493
Molecular FormulaC9H14F2N2S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name3-[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1ncc(C(C)(F)F)s1
InChIInChI=1S/C9H14F2N2S/c1-9(10,11)7-6-13-8(14-7)4-3-5-12-2/h6,12H,3-5H2,1-2H3
InChIKeyRQXJHQVOZVMRFD-UHFFFAOYSA-N
XLogP2.41
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine (CID 84787493) is 3-[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine is CNCCCc1ncc(C(C)(F)F)s1.
What is the InChIKey of 3-[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine?
The InChIKey is RQXJHQVOZVMRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2S/c1-9(10,11)7-6-13-8(14-7)4-3-5-12-2/h6,12H,3-5H2,1-2H3.
What are the key properties of 3-[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine?
3-[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine has a molecular weight of 220.29 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 84787493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).