1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol

C15H14F6N2O2S — CID 23388997

IUPAC1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol
SMILESCc1cnc(CN(CC(O)C(F)(F)F)c2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C15H14F6N2O2S/c1-9-6-22-13(26-9)8-23(7-12(24)14(16,17)18)10-3-2-4-11(5-10)25-15(19,20)21/h2-6,12,24H,7-8H2,1H3
InChIKeyDYLMWTIROYQUCV-UHFFFAOYSA-N
MW400.34 g/mol
LogP4.28
Rot. Bonds6

About 1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol

1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol (PubChem CID 23388997) has the molecular formula C15H14F6N2O2S and a molecular weight of 400.34 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol
PubChem CID23388997
Molecular FormulaC15H14F6N2O2S
Molecular Weight400.34 g/mol
Exact Mass400.07
IUPAC Name1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol
SMILESCc1cnc(CN(CC(O)C(F)(F)F)c2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C15H14F6N2O2S/c1-9-6-22-13(26-9)8-23(7-12(24)14(16,17)18)10-3-2-4-11(5-10)25-15(19,20)21/h2-6,12,24H,7-8H2,1H3
InChIKeyDYLMWTIROYQUCV-UHFFFAOYSA-N
XLogP4.28
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol (CID 23388997) is 1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol is Cc1cnc(CN(CC(O)C(F)(F)F)c2cccc(OC(F)(F)F)c2)s1.
What is the InChIKey of 1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol?
The InChIKey is DYLMWTIROYQUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N2O2S/c1-9-6-22-13(26-9)8-23(7-12(24)14(16,17)18)10-3-2-4-11(5-10)25-15(19,20)21/h2-6,12,24H,7-8H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol?
1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol has a molecular weight of 400.34 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol is sourced from PubChem (CID 23388997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).