N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

C13H13F3N2OS — CID 93239453

IUPACN-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)c1ccc2sc(NC[C@H]3CCCO3)nc2c1
InChIInChI=1S/C13H13F3N2OS/c14-13(15,16)8-3-4-11-10(6-8)18-12(20-11)17-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H,17,18)/t9-/m1/s1
InChIKeyDTJMZMVZUUEALL-SECBINFHSA-N
MW302.32 g/mol
LogP3.91
Rot. Bonds3

About N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 93239453) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID93239453
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC NameN-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)c1ccc2sc(NC[C@H]3CCCO3)nc2c1
InChIInChI=1S/C13H13F3N2OS/c14-13(15,16)8-3-4-11-10(6-8)18-12(20-11)17-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H,17,18)/t9-/m1/s1
InChIKeyDTJMZMVZUUEALL-SECBINFHSA-N
XLogP3.91
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 93239453) is N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is FC(F)(F)c1ccc2sc(NC[C@H]3CCCO3)nc2c1.
What is the InChIKey of N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is DTJMZMVZUUEALL-SECBINFHSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c14-13(15,16)8-3-4-11-10(6-8)18-12(20-11)17-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H,17,18)/t9-/m1/s1.
What are the key properties of N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 302.32 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 93239453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).