2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C21H27F3O3 — CID 70874588

IUPAC2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC1(C)CC=C(c2cccc(C(F)(F)F)c2C(OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C21H27F3O3/c1-19(2,3)27-17(18(25)26)16-14(7-6-8-15(16)21(22,23)24)13-9-11-20(4,5)12-10-13/h6-9,17H,10-12H2,1-5H3,(H,25,26)
InChIKeyNOJGDGFCXXSTSZ-UHFFFAOYSA-N
MW384.44 g/mol
LogP6.24
Rot. Bonds4

About 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 70874588) has the molecular formula C21H27F3O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID70874588
Molecular FormulaC21H27F3O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC1(C)CC=C(c2cccc(C(F)(F)F)c2C(OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C21H27F3O3/c1-19(2,3)27-17(18(25)26)16-14(7-6-8-15(16)21(22,23)24)13-9-11-20(4,5)12-10-13/h6-9,17H,10-12H2,1-5H3,(H,25,26)
InChIKeyNOJGDGFCXXSTSZ-UHFFFAOYSA-N
XLogP6.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 70874588) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC1(C)CC=C(c2cccc(C(F)(F)F)c2C(OC(C)(C)C)C(=O)O)CC1.
What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NOJGDGFCXXSTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O3/c1-19(2,3)27-17(18(25)26)16-14(7-6-8-15(16)21(22,23)24)13-9-11-20(4,5)12-10-13/h6-9,17H,10-12H2,1-5H3,(H,25,26).
What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 384.44 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 70874588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).