2-[3,5-bis(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-thiazole

C13H9F6NS — CID 138980109

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-thiazole
SMILESCc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc1C
InChIInChI=1S/C13H9F6NS/c1-6-7(2)21-11(20-6)8-3-9(12(14,15)16)5-10(4-8)13(17,18)19/h3-5H,1-2H3
InChIKeyGHJGMKKJEDWCIX-UHFFFAOYSA-N
MW325.28 g/mol
LogP5.46
Rot. Bonds1

About 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-thiazole

2-[3,5-bis(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-thiazole (PubChem CID 138980109) has the molecular formula C13H9F6NS and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-thiazole
PubChem CID138980109
Molecular FormulaC13H9F6NS
Molecular Weight325.28 g/mol
Exact Mass325.04
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-thiazole
SMILESCc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc1C
InChIInChI=1S/C13H9F6NS/c1-6-7(2)21-11(20-6)8-3-9(12(14,15)16)5-10(4-8)13(17,18)19/h3-5H,1-2H3
InChIKeyGHJGMKKJEDWCIX-UHFFFAOYSA-N
XLogP5.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.28
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-thiazole?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-thiazole (CID 138980109) is 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-thiazole.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-thiazole?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-thiazole is Cc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc1C.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-thiazole?
The InChIKey is GHJGMKKJEDWCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NS/c1-6-7(2)21-11(20-6)8-3-9(12(14,15)16)5-10(4-8)13(17,18)19/h3-5H,1-2H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-thiazole?
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-thiazole has a molecular weight of 325.28 g/mol, XLogP of 5.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-dimethyl-1,3-thiazole is sourced from PubChem (CID 138980109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).