2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C19H25F3O3S — CID 66562697

IUPAC2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(C)c(C(OC(C)(C)C)C(=O)O)c1C1=CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H25F3O3S/c1-10-14(12-6-8-13(9-7-12)19(20,21)22)15(11(2)26-10)16(17(23)24)25-18(3,4)5/h6,13,16H,7-9H2,1-5H3,(H,23,24)
InChIKeyNKFPDLOAPGZQPR-UHFFFAOYSA-N
MW390.47 g/mol
LogP6.05
Rot. Bonds4

About 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 66562697) has the molecular formula C19H25F3O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID66562697
Molecular FormulaC19H25F3O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC Name2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(C)c(C(OC(C)(C)C)C(=O)O)c1C1=CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H25F3O3S/c1-10-14(12-6-8-13(9-7-12)19(20,21)22)15(11(2)26-10)16(17(23)24)25-18(3,4)5/h6,13,16H,7-9H2,1-5H3,(H,23,24)
InChIKeyNKFPDLOAPGZQPR-UHFFFAOYSA-N
XLogP6.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 66562697) is 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1sc(C)c(C(OC(C)(C)C)C(=O)O)c1C1=CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NKFPDLOAPGZQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O3S/c1-10-14(12-6-8-13(9-7-12)19(20,21)22)15(11(2)26-10)16(17(23)24)25-18(3,4)5/h6,13,16H,7-9H2,1-5H3,(H,23,24).
What are the key properties of 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 390.47 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 66562697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).