2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethanone

C18H9F6NOS — CID 142097066

IUPAC2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(c1ccccc1C(F)(F)F)C(F)c1nc(-c2c(F)cccc2F)cs1
InChIInChI=1S/C18H9F6NOS/c19-11-6-3-7-12(20)14(11)13-8-27-17(25-13)15(21)16(26)9-4-1-2-5-10(9)18(22,23)24/h1-8,15H
InChIKeyRXPBGLAKFNFYRS-UHFFFAOYSA-N
MW401.33 g/mol
LogP6.00
Rot. Bonds4

About 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethanone

2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 142097066) has the molecular formula C18H9F6NOS and a molecular weight of 401.33 g/mol. Its IUPAC name is 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID142097066
Molecular FormulaC18H9F6NOS
Molecular Weight401.33 g/mol
Exact Mass401.03
IUPAC Name2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(c1ccccc1C(F)(F)F)C(F)c1nc(-c2c(F)cccc2F)cs1
InChIInChI=1S/C18H9F6NOS/c19-11-6-3-7-12(20)14(11)13-8-27-17(25-13)15(21)16(26)9-4-1-2-5-10(9)18(22,23)24/h1-8,15H
InChIKeyRXPBGLAKFNFYRS-UHFFFAOYSA-N
XLogP6.00
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.33
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethanone (CID 142097066) is 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethanone is O=C(c1ccccc1C(F)(F)F)C(F)c1nc(-c2c(F)cccc2F)cs1.
What is the InChIKey of 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is RXPBGLAKFNFYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6NOS/c19-11-6-3-7-12(20)14(11)13-8-27-17(25-13)15(21)16(26)9-4-1-2-5-10(9)18(22,23)24/h1-8,15H.
What are the key properties of 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethanone?
2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 401.33 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 142097066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).