(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine

C13H11F5N2S — CID 124616759

IUPAC(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
SMILESCc1nc(CN[C@H](c2c(F)cccc2F)C(F)(F)F)cs1
InChIInChI=1S/C13H11F5N2S/c1-7-20-8(6-21-7)5-19-12(13(16,17)18)11-9(14)3-2-4-10(11)15/h2-4,6,12,19H,5H2,1H3/t12-/m1/s1
InChIKeyDTUMZHHXCNNPLI-GFCCVEGCSA-N
MW322.30 g/mol
LogP4.12
Rot. Bonds4

About (1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine

(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine (PubChem CID 124616759) has the molecular formula C13H11F5N2S and a molecular weight of 322.30 g/mol. Its IUPAC name is (1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
PubChem CID124616759
Molecular FormulaC13H11F5N2S
Molecular Weight322.30 g/mol
Exact Mass322.06
IUPAC Name(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
SMILESCc1nc(CN[C@H](c2c(F)cccc2F)C(F)(F)F)cs1
InChIInChI=1S/C13H11F5N2S/c1-7-20-8(6-21-7)5-19-12(13(16,17)18)11-9(14)3-2-4-10(11)15/h2-4,6,12,19H,5H2,1H3/t12-/m1/s1
InChIKeyDTUMZHHXCNNPLI-GFCCVEGCSA-N
XLogP4.12
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine?
The IUPAC name of (1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine (CID 124616759) is (1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine is Cc1nc(CN[C@H](c2c(F)cccc2F)C(F)(F)F)cs1.
What is the InChIKey of (1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine?
The InChIKey is DTUMZHHXCNNPLI-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H11F5N2S/c1-7-20-8(6-21-7)5-19-12(13(16,17)18)11-9(14)3-2-4-10(11)15/h2-4,6,12,19H,5H2,1H3/t12-/m1/s1.
What are the key properties of (1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine?
(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine has a molecular weight of 322.30 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 124616759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).