(2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid

C22H19ClF6O3 — CID 71623049

IUPAC(2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid
SMILESO=C(O)[C@H](CC1CCC1)c1cc(Cl)c(OCC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H19ClF6O3/c23-18-10-14(17(20(30)31)8-12-2-1-3-12)9-16(19(18)32-11-21(24,25)26)13-4-6-15(7-5-13)22(27,28)29/h4-7,9-10,12,17H,1-3,8,11H2,(H,30,31)/t17-/m1/s1
InChIKeyZSERTYLZGRJLOO-QGZVFWFLSA-N
MW480.83 g/mol
LogP7.33
Rot. Bonds7

About (2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid

(2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid (PubChem CID 71623049) has the molecular formula C22H19ClF6O3 and a molecular weight of 480.83 g/mol. Its IUPAC name is (2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid
PubChem CID71623049
Molecular FormulaC22H19ClF6O3
Molecular Weight480.83 g/mol
Exact Mass480.09
IUPAC Name(2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid
SMILESO=C(O)[C@H](CC1CCC1)c1cc(Cl)c(OCC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H19ClF6O3/c23-18-10-14(17(20(30)31)8-12-2-1-3-12)9-16(19(18)32-11-21(24,25)26)13-4-6-15(7-5-13)22(27,28)29/h4-7,9-10,12,17H,1-3,8,11H2,(H,30,31)/t17-/m1/s1
InChIKeyZSERTYLZGRJLOO-QGZVFWFLSA-N
XLogP7.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.83
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid with MolForge

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Related Compounds

Benzofenac
CID 91676
(S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409279
2-[4-[[3,5-Bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-chlorophenyl]acetic acid
CID 44411772
2-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)benzyl)malonic acid
CID 54581632
3-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)phenyl)propanoic acid
CID 54584570
2-[3-Chloro-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 57995546
Benzeneacetic acid, 2-(2-chloro-4-ethylphenoxy)-5-methyl-
CID 214947
Benzeneacetic acid, 2-(2-chloro-4-(1-methylpropyl)phenoxy)-5-methyl-
CID 214948
(S)-2-(4-(3-(2-chloro-4-(trifluoromethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409274
(S)-2-(4-(3-(2-chloro-4-(4,4-dimethylcyclohexyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409375
cis-(1S,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid
CID 54580626
3-[4-[(3-Chlorophenyl)methoxy]-3-methylphenyl]propanoic acid
CID 137643339

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid?
The IUPAC name of (2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid (CID 71623049) is (2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid.
What is the SMILES notation for (2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid?
The canonical SMILES for (2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid is O=C(O)[C@H](CC1CCC1)c1cc(Cl)c(OCC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid?
The InChIKey is ZSERTYLZGRJLOO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H19ClF6O3/c23-18-10-14(17(20(30)31)8-12-2-1-3-12)9-16(19(18)32-11-21(24,25)26)13-4-6-15(7-5-13)22(27,28)29/h4-7,9-10,12,17H,1-3,8,11H2,(H,30,31)/t17-/m1/s1.
What are the key properties of (2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid?
(2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid has a molecular weight of 480.83 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 71623049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).