2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid

C26H20F6O2 — CID 87789913

IUPAC2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)C(CC1CC1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H20F6O2/c27-25(28,29)18-10-6-16(7-11-18)20-2-1-3-21(22(24(33)34)14-15-4-5-15)23(20)17-8-12-19(13-9-17)26(30,31)32/h1-3,6-13,15,22H,4-5,14H2,(H,33,34)
InChIKeyMWSMFZGSEOLKCD-UHFFFAOYSA-N
MW478.43 g/mol
LogP8.03
Rot. Bonds6

About 2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid

2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 87789913) has the molecular formula C26H20F6O2 and a molecular weight of 478.43 g/mol. Its IUPAC name is 2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
PubChem CID87789913
Molecular FormulaC26H20F6O2
Molecular Weight478.43 g/mol
Exact Mass478.14
IUPAC Name2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)C(CC1CC1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H20F6O2/c27-25(28,29)18-10-6-16(7-11-18)20-2-1-3-21(22(24(33)34)14-15-4-5-15)23(20)17-8-12-19(13-9-17)26(30,31)32/h1-3,6-13,15,22H,4-5,14H2,(H,33,34)
InChIKeyMWSMFZGSEOLKCD-UHFFFAOYSA-N
XLogP8.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
CID 87697057
3-cyclopropyl-2-(2-fluoro-3-hydroxyphenyl)propanoic acid
CID 118142716
(2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
CID 87553375
3-cyclopropyl-2-(2-methylphenyl)propanoic acid
CID 79441994
2-cyclopropyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanamine
CID 67981332
2-[(dimethylamino)methyl]-6-[4-(trifluoromethyl)phenyl]benzoic acid
CID 91445016
2-(2-amino-3-chlorophenyl)-3-cyclohexylpropanoic acid
CID 106987780
2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid
CID 154400697
3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 66940838
2-(2-amino-5-tert-butylphenyl)-3-cyclopentylpropanoic acid
CID 106988076
ethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 88589735
2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid
CID 154453908

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid (CID 87789913) is 2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid is O=C(O)C(CC1CC1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is MWSMFZGSEOLKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6O2/c27-25(28,29)18-10-6-16(7-11-18)20-2-1-3-21(22(24(33)34)14-15-4-5-15)23(20)17-8-12-19(13-9-17)26(30,31)32/h1-3,6-13,15,22H,4-5,14H2,(H,33,34).
What are the key properties of 2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid?
2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 478.43 g/mol, XLogP of 8.03, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 87789913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).