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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Related Compounds

4-(4-cyclohexyloxyphenyl)benzoic acid
CID 23005106
1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanone
CID 90026270
4-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64746307
2-(4-cyclopropyloxyphenyl)-2,2-difluoroacetic acid
CID 114520026
4-(3-methylcyclobutyl)oxybenzoic acid
CID 156751955
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365
4-(4-cyclopropyloxyphenyl)aniline
CID 114519885
(3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951522
4-(4-cyclobutylphenyl)benzoic acid
CID 116506494
1-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103311606
(1-aminocyclopropyl)-(4-cyclopropyloxyphenyl)methanone
CID 114520626
4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidine-1-carboxylic acid
CID 146461655

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).