2-methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole

C12H12F3NS — CID 71011209

IUPAC2-methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole
SMILESCc1ncc(CC2=CC(C(F)(F)F)=CCC2)s1
InChIInChI=1S/C12H12F3NS/c1-8-16-7-11(17-8)6-9-3-2-4-10(5-9)12(13,14)15/h4-5,7H,2-3,6H2,1H3
InChIKeyAEEITRCORJYXCE-UHFFFAOYSA-N
MW259.30 g/mol
LogP4.20
Rot. Bonds2

About 2-methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole

2-methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole (PubChem CID 71011209) has the molecular formula C12H12F3NS and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole
PubChem CID71011209
Molecular FormulaC12H12F3NS
Molecular Weight259.30 g/mol
Exact Mass259.06
IUPAC Name2-methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole
SMILESCc1ncc(CC2=CC(C(F)(F)F)=CCC2)s1
InChIInChI=1S/C12H12F3NS/c1-8-16-7-11(17-8)6-9-3-2-4-10(5-9)12(13,14)15/h4-5,7H,2-3,6H2,1H3
InChIKeyAEEITRCORJYXCE-UHFFFAOYSA-N
XLogP4.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole (CID 71011209) is 2-methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole is Cc1ncc(CC2=CC(C(F)(F)F)=CCC2)s1.
What is the InChIKey of 2-methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole?
The InChIKey is AEEITRCORJYXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NS/c1-8-16-7-11(17-8)6-9-3-2-4-10(5-9)12(13,14)15/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole?
2-methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole has a molecular weight of 259.30 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 71011209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).