[3-[4-[4-(1,1-difluoroethyl)phenyl]phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol

C19H14F5NOS — CID 174996615

IUPAC[3-[4-[4-(1,1-difluoroethyl)phenyl]phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol
SMILESCC(F)(F)c1ccc(-c2ccc(-c3nsc(C(F)(F)F)c3CO)cc2)cc1
InChIInChI=1S/C19H14F5NOS/c1-18(20,21)14-8-6-12(7-9-14)11-2-4-13(5-3-11)16-15(10-26)17(27-25-16)19(22,23)24/h2-9,26H,10H2,1H3
InChIKeyWPXGKSXTJPHLAY-UHFFFAOYSA-N
MW399.38 g/mol
LogP6.10
Rot. Bonds4

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

[3-[4-[4-(1,1-difluoroethyl)phenyl]phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol (PubChem CID 174996615) has the molecular formula C19H14F5NOS and a molecular weight of 399.38 g/mol. Its IUPAC name is [3-[4-[4-(1,1-difluoroethyl)phenyl]phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[3-[4-[4-(1,1-difluoroethyl)phenyl]phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol
PubChem CID174996615
Molecular FormulaC19H14F5NOS
Molecular Weight399.38 g/mol
Exact Mass399.07
IUPAC Name[3-[4-[4-(1,1-difluoroethyl)phenyl]phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol
SMILESCC(F)(F)c1ccc(-c2ccc(-c3nsc(C(F)(F)F)c3CO)cc2)cc1
InChIInChI=1S/C19H14F5NOS/c1-18(20,21)14-8-6-12(7-9-14)11-2-4-13(5-3-11)16-15(10-26)17(27-25-16)19(22,23)24/h2-9,26H,10H2,1H3
InChIKeyWPXGKSXTJPHLAY-UHFFFAOYSA-N
XLogP6.10
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.38
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(1,1-difluoroethyl)phenyl]phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol?
The IUPAC name of [3-[4-[4-(1,1-difluoroethyl)phenyl]phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol (CID 174996615) is [3-[4-[4-(1,1-difluoroethyl)phenyl]phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol.
What is the SMILES notation for [3-[4-[4-(1,1-difluoroethyl)phenyl]phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol?
The canonical SMILES for [3-[4-[4-(1,1-difluoroethyl)phenyl]phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol is CC(F)(F)c1ccc(-c2ccc(-c3nsc(C(F)(F)F)c3CO)cc2)cc1.
What is the InChIKey of [3-[4-[4-(1,1-difluoroethyl)phenyl]phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol?
The InChIKey is WPXGKSXTJPHLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5NOS/c1-18(20,21)14-8-6-12(7-9-14)11-2-4-13(5-3-11)16-15(10-26)17(27-25-16)19(22,23)24/h2-9,26H,10H2,1H3.
What are the key properties of [3-[4-[4-(1,1-difluoroethyl)phenyl]phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol?
[3-[4-[4-(1,1-difluoroethyl)phenyl]phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol has a molecular weight of 399.38 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(1,1-difluoroethyl)phenyl]phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol is sourced from PubChem (CID 174996615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).