2-[4-(4,4-dimethylcyclohexen-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazole

C18H18F3NS — CID 175863394

IUPAC2-[4-(4,4-dimethylcyclohexen-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCC1(C)CC=C(c2ccc(-c3nccs3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H18F3NS/c1-17(2)7-5-12(6-8-17)13-3-4-14(16-22-9-10-23-16)15(11-13)18(19,20)21/h3-5,9-11H,6-8H2,1-2H3
InChIKeyYNTUWPSQRYGCIT-UHFFFAOYSA-N
MW337.41 g/mol
LogP6.42
Rot. Bonds2

About 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazole

2-[4-(4,4-dimethylcyclohexen-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 175863394) has the molecular formula C18H18F3NS and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(4,4-dimethylcyclohexen-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID175863394
Molecular FormulaC18H18F3NS
Molecular Weight337.41 g/mol
Exact Mass337.11
IUPAC Name2-[4-(4,4-dimethylcyclohexen-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCC1(C)CC=C(c2ccc(-c3nccs3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H18F3NS/c1-17(2)7-5-12(6-8-17)13-3-4-14(16-22-9-10-23-16)15(11-13)18(19,20)21/h3-5,9-11H,6-8H2,1-2H3
InChIKeyYNTUWPSQRYGCIT-UHFFFAOYSA-N
XLogP6.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.41
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazole (CID 175863394) is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazole is CC1(C)CC=C(c2ccc(-c3nccs3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is YNTUWPSQRYGCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NS/c1-17(2)7-5-12(6-8-17)13-3-4-14(16-22-9-10-23-16)15(11-13)18(19,20)21/h3-5,9-11H,6-8H2,1-2H3.
What are the key properties of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazole?
2-[4-(4,4-dimethylcyclohexen-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 337.41 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 175863394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).