2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid

C23H25F3O3 — CID 170757261

IUPAC2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid
SMILESCCOCc1cccc(C2CCC(C(F)(F)F)CC2)c1-c1ccccc1C(=O)O
InChIInChI=1S/C23H25F3O3/c1-2-29-14-16-6-5-9-18(15-10-12-17(13-11-15)23(24,25)26)21(16)19-7-3-4-8-20(19)22(27)28/h3-9,15,17H,2,10-14H2,1H3,(H,27,28)
InChIKeyTVYQKFBIJUAUNX-UHFFFAOYSA-N
MW406.44 g/mol
LogP6.42
Rot. Bonds6

About 2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid

2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid (PubChem CID 170757261) has the molecular formula C23H25F3O3 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid
PubChem CID170757261
Molecular FormulaC23H25F3O3
Molecular Weight406.44 g/mol
Exact Mass406.18
IUPAC Name2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid
SMILESCCOCc1cccc(C2CCC(C(F)(F)F)CC2)c1-c1ccccc1C(=O)O
InChIInChI=1S/C23H25F3O3/c1-2-29-14-16-6-5-9-18(15-10-12-17(13-11-15)23(24,25)26)21(16)19-7-3-4-8-20(19)22(27)28/h3-9,15,17H,2,10-14H2,1H3,(H,27,28)
InChIKeyTVYQKFBIJUAUNX-UHFFFAOYSA-N
XLogP6.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid (CID 170757261) is 2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid is CCOCc1cccc(C2CCC(C(F)(F)F)CC2)c1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid?
The InChIKey is TVYQKFBIJUAUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O3/c1-2-29-14-16-6-5-9-18(15-10-12-17(13-11-15)23(24,25)26)21(16)19-7-3-4-8-20(19)22(27)28/h3-9,15,17H,2,10-14H2,1H3,(H,27,28).
What are the key properties of 2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid?
2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid has a molecular weight of 406.44 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid is sourced from PubChem (CID 170757261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).