1-[4-bromo-2-[2-(1,3-thiazol-4-yl)ethyl]phenyl]-2,2,2-trifluoroethanol

C13H11BrF3NOS — CID 167642144

IUPAC1-[4-bromo-2-[2-(1,3-thiazol-4-yl)ethyl]phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(Br)cc1CCc1cscn1)C(F)(F)F
InChIInChI=1S/C13H11BrF3NOS/c14-9-2-4-11(12(19)13(15,16)17)8(5-9)1-3-10-6-20-7-18-10/h2,4-7,12,19H,1,3H2
InChIKeyPHWARXCDAWKMEI-UHFFFAOYSA-N
MW366.20 g/mol
LogP4.29
Rot. Bonds4

About 1-[4-bromo-2-[2-(1,3-thiazol-4-yl)ethyl]phenyl]-2,2,2-trifluoroethanol

1-[4-bromo-2-[2-(1,3-thiazol-4-yl)ethyl]phenyl]-2,2,2-trifluoroethanol (PubChem CID 167642144) has the molecular formula C13H11BrF3NOS and a molecular weight of 366.20 g/mol. Its IUPAC name is 1-[4-bromo-2-[2-(1,3-thiazol-4-yl)ethyl]phenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[4-bromo-2-[2-(1,3-thiazol-4-yl)ethyl]phenyl]-2,2,2-trifluoroethanol
PubChem CID167642144
Molecular FormulaC13H11BrF3NOS
Molecular Weight366.20 g/mol
Exact Mass364.97
IUPAC Name1-[4-bromo-2-[2-(1,3-thiazol-4-yl)ethyl]phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(Br)cc1CCc1cscn1)C(F)(F)F
InChIInChI=1S/C13H11BrF3NOS/c14-9-2-4-11(12(19)13(15,16)17)8(5-9)1-3-10-6-20-7-18-10/h2,4-7,12,19H,1,3H2
InChIKeyPHWARXCDAWKMEI-UHFFFAOYSA-N
XLogP4.29
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[2-(1,3-thiazol-4-yl)ethyl]phenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[4-bromo-2-[2-(1,3-thiazol-4-yl)ethyl]phenyl]-2,2,2-trifluoroethanol (CID 167642144) is 1-[4-bromo-2-[2-(1,3-thiazol-4-yl)ethyl]phenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[4-bromo-2-[2-(1,3-thiazol-4-yl)ethyl]phenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[4-bromo-2-[2-(1,3-thiazol-4-yl)ethyl]phenyl]-2,2,2-trifluoroethanol is OC(c1ccc(Br)cc1CCc1cscn1)C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-[2-(1,3-thiazol-4-yl)ethyl]phenyl]-2,2,2-trifluoroethanol?
The InChIKey is PHWARXCDAWKMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NOS/c14-9-2-4-11(12(19)13(15,16)17)8(5-9)1-3-10-6-20-7-18-10/h2,4-7,12,19H,1,3H2.
What are the key properties of 1-[4-bromo-2-[2-(1,3-thiazol-4-yl)ethyl]phenyl]-2,2,2-trifluoroethanol?
1-[4-bromo-2-[2-(1,3-thiazol-4-yl)ethyl]phenyl]-2,2,2-trifluoroethanol has a molecular weight of 366.20 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[2-(1,3-thiazol-4-yl)ethyl]phenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 167642144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).