2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol

C18H8F9NOS — CID 146171671

IUPAC2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1csc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H8F9NOS/c19-16(20,21)9-1-2-12(14(29)6-9)13-7-30-15(28-13)8-3-10(17(22,23)24)5-11(4-8)18(25,26)27/h1-7,29H
InChIKeyKRUZDPLSXDLDKV-UHFFFAOYSA-N
MW457.32 g/mol
LogP7.24
Rot. Bonds2

About 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol

2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol (PubChem CID 146171671) has the molecular formula C18H8F9NOS and a molecular weight of 457.32 g/mol. Its IUPAC name is 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol
PubChem CID146171671
Molecular FormulaC18H8F9NOS
Molecular Weight457.32 g/mol
Exact Mass457.02
IUPAC Name2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1csc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H8F9NOS/c19-16(20,21)9-1-2-12(14(29)6-9)13-7-30-15(28-13)8-3-10(17(22,23)24)5-11(4-8)18(25,26)27/h1-7,29H
InChIKeyKRUZDPLSXDLDKV-UHFFFAOYSA-N
XLogP7.24
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.32
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol (CID 146171671) is 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1csc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol?
The InChIKey is KRUZDPLSXDLDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F9NOS/c19-16(20,21)9-1-2-12(14(29)6-9)13-7-30-15(28-13)8-3-10(17(22,23)24)5-11(4-8)18(25,26)27/h1-7,29H.
What are the key properties of 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol?
2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol has a molecular weight of 457.32 g/mol, XLogP of 7.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 146171671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).