5-ethynyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole

C12H6F3NS — CID 169493431

IUPAC5-ethynyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESC#Cc1cnc(-c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C12H6F3NS/c1-2-8-7-16-11(17-8)9-5-3-4-6-10(9)12(13,14)15/h1,3-7H
InChIKeyKZHCYBZSHPWZOI-UHFFFAOYSA-N
MW253.25 g/mol
LogP3.81
Rot. Bonds1

About 5-ethynyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole

5-ethynyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 169493431) has the molecular formula C12H6F3NS and a molecular weight of 253.25 g/mol. Its IUPAC name is 5-ethynyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-ethynyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID169493431
Molecular FormulaC12H6F3NS
Molecular Weight253.25 g/mol
Exact Mass253.02
IUPAC Name5-ethynyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESC#Cc1cnc(-c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C12H6F3NS/c1-2-8-7-16-11(17-8)9-5-3-4-6-10(9)12(13,14)15/h1,3-7H
InChIKeyKZHCYBZSHPWZOI-UHFFFAOYSA-N
XLogP3.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-one
CID 115091833
1-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-amine
CID 115091866
3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid
CID 115091900
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 1214783
[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 14091197
3,5-bis[2-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
CID 134623343
2,3-dimethyl-5-[2-(trifluoromethyl)phenyl]pyridine
CID 145031967
2,5-bis[2-(trifluoromethyl)phenyl]pyridin-3-amine
CID 134624057
4-ethynyl-2-[2-(trifluoromethyl)phenyl]pyridine
CID 171365545
4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 66836122
4-fluoro-3,5-bis[2-(trifluoromethyl)phenyl]pyridine
CID 133089510

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 5-ethynyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole (CID 169493431) is 5-ethynyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 5-ethynyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 5-ethynyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole is C#Cc1cnc(-c2ccccc2C(F)(F)F)s1.
What is the InChIKey of 5-ethynyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is KZHCYBZSHPWZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3NS/c1-2-8-7-16-11(17-8)9-5-3-4-6-10(9)12(13,14)15/h1,3-7H.
What are the key properties of 5-ethynyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole?
5-ethynyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 253.25 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 169493431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).