3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid

C20H19F3O3 — CID 170686319

IUPAC3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(OC2(c3ccccc3)CCCCC2)c1
InChIInChI=1S/C20H19F3O3/c21-20(22,23)16-10-9-14(18(24)25)13-17(16)26-19(11-5-2-6-12-19)15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,24,25)
InChIKeySFNQSWDSUFZJFG-UHFFFAOYSA-N
MW364.36 g/mol
LogP5.64
Rot. Bonds4

About 3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid

3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid (PubChem CID 170686319) has the molecular formula C20H19F3O3 and a molecular weight of 364.36 g/mol. Its IUPAC name is 3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid
PubChem CID170686319
Molecular FormulaC20H19F3O3
Molecular Weight364.36 g/mol
Exact Mass364.13
IUPAC Name3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(OC2(c3ccccc3)CCCCC2)c1
InChIInChI=1S/C20H19F3O3/c21-20(22,23)16-10-9-14(18(24)25)13-17(16)26-19(11-5-2-6-12-19)15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,24,25)
InChIKeySFNQSWDSUFZJFG-UHFFFAOYSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.36
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid
CID 170685941
3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoic acid
CID 170686045
3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate
CID 170686022
phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111177
phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111339
3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate
CID 170686044
3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate
CID 170686014
2-(1-phenylcyclohexyl)oxycarbonylbenzoic acid
CID 69101523
3-(1-methoxycyclopentyl)benzoic acid
CID 115031955
3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid
CID 170686261
1-[[2-(trifluoromethyl)phenoxy]methyl]cyclohexan-1-ol
CID 65213996
3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid
CID 170686570

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid (CID 170686319) is 3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)c(OC2(c3ccccc3)CCCCC2)c1.
What is the InChIKey of 3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid?
The InChIKey is SFNQSWDSUFZJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O3/c21-20(22,23)16-10-9-14(18(24)25)13-17(16)26-19(11-5-2-6-12-19)15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,24,25).
What are the key properties of 3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid?
3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid has a molecular weight of 364.36 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170686319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).