4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid

C20H19F3O3 — CID 90177022

IUPAC4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OC3CCC(C(F)(F)F)CC3)cc2)cc1
InChIInChI=1S/C20H19F3O3/c21-20(22,23)16-7-11-18(12-8-16)26-17-9-5-14(6-10-17)13-1-3-15(4-2-13)19(24)25/h1-6,9-10,16,18H,7-8,11-12H2,(H,24,25)
InChIKeyWSJCRCWZUGPTQP-UHFFFAOYSA-N
MW364.36 g/mol
LogP5.55
Rot. Bonds4

About 4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid

4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid (PubChem CID 90177022) has the molecular formula C20H19F3O3 and a molecular weight of 364.36 g/mol. Its IUPAC name is 4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid
PubChem CID90177022
Molecular FormulaC20H19F3O3
Molecular Weight364.36 g/mol
Exact Mass364.13
IUPAC Name4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OC3CCC(C(F)(F)F)CC3)cc2)cc1
InChIInChI=1S/C20H19F3O3/c21-20(22,23)16-7-11-18(12-8-16)26-17-9-5-14(6-10-17)13-1-3-15(4-2-13)19(24)25/h1-6,9-10,16,18H,7-8,11-12H2,(H,24,25)
InChIKeyWSJCRCWZUGPTQP-UHFFFAOYSA-N
XLogP5.55
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 ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid?
The IUPAC name of 4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid (CID 90177022) is 4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid?
The canonical SMILES for 4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(OC3CCC(C(F)(F)F)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid?
The InChIKey is WSJCRCWZUGPTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O3/c21-20(22,23)16-7-11-18(12-8-16)26-17-9-5-14(6-10-17)13-1-3-15(4-2-13)19(24)25/h1-6,9-10,16,18H,7-8,11-12H2,(H,24,25).
What are the key properties of 4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid?
4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid has a molecular weight of 364.36 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]benzoic acid is sourced from PubChem (CID 90177022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).