N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine

C13H11F3N2O2S — CID 75496224

IUPACN-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine
SMILESFC(F)(F)c1csc(CNc2cccc3c2OCCO3)n1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)10-7-21-11(18-10)6-17-8-2-1-3-9-12(8)20-5-4-19-9/h1-3,7,17H,4-6H2
InChIKeyRVFQZVWNKIXKLT-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.55
Rot. Bonds3

About N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine

N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine (PubChem CID 75496224) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine.

Molecular Properties

Compound NameN-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine
PubChem CID75496224
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC NameN-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine
SMILESFC(F)(F)c1csc(CNc2cccc3c2OCCO3)n1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)10-7-21-11(18-10)6-17-8-2-1-3-9-12(8)20-5-4-19-9/h1-3,7,17H,4-6H2
InChIKeyRVFQZVWNKIXKLT-UHFFFAOYSA-N
XLogP3.55
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine?
The IUPAC name of N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine (CID 75496224) is N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine.
What is the SMILES notation for N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine?
The canonical SMILES for N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine is FC(F)(F)c1csc(CNc2cccc3c2OCCO3)n1.
What is the InChIKey of N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine?
The InChIKey is RVFQZVWNKIXKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)10-7-21-11(18-10)6-17-8-2-1-3-9-12(8)20-5-4-19-9/h1-3,7,17H,4-6H2.
What are the key properties of N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine?
N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine has a molecular weight of 316.30 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine is sourced from PubChem (CID 75496224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).