3-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile

C14H8F6N2OS — CID 127050356

IUPAC3-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1c(C(O)(c2cscn2)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C14H8F6N2OS/c1-7-9(3-2-8(4-21)11(7)13(15,16)17)12(23,14(18,19)20)10-5-24-6-22-10/h2-3,5-6,23H,1H3
InChIKeyRLTJXSXXZSNQFP-UHFFFAOYSA-N
MW366.29 g/mol
LogP4.14
Rot. Bonds2

About 3-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile

3-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 127050356) has the molecular formula C14H8F6N2OS and a molecular weight of 366.29 g/mol. Its IUPAC name is 3-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile
PubChem CID127050356
Molecular FormulaC14H8F6N2OS
Molecular Weight366.29 g/mol
Exact Mass366.03
IUPAC Name3-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1c(C(O)(c2cscn2)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C14H8F6N2OS/c1-7-9(3-2-8(4-21)11(7)13(15,16)17)12(23,14(18,19)20)10-5-24-6-22-10/h2-3,5-6,23H,1H3
InChIKeyRLTJXSXXZSNQFP-UHFFFAOYSA-N
XLogP4.14
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 127050981
CID 127050981
CID 127050983
CID 127050983
CID 127052745
CID 127052745
CID 80491028
CID 80491028
CID 80491031
CID 80491031
CID 80491054
CID 80491054
CID 80491118
CID 80491118
CID 80491143
CID 80491143
CID 80491146
CID 80491146
CID 80491175
CID 80491175
CID 80491212
CID 80491212
CID 80491213
CID 80491213

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile (CID 127050356) is 3-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile is Cc1c(C(O)(c2cscn2)C(F)(F)F)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 3-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RLTJXSXXZSNQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N2OS/c1-7-9(3-2-8(4-21)11(7)13(15,16)17)12(23,14(18,19)20)10-5-24-6-22-10/h2-3,5-6,23H,1H3.
What are the key properties of 3-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile?
3-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 366.29 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 127050356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).