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

C26H20F6O2 — CID 87697057

IUPAC2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)C(CC1CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H20F6O2/c27-25(28,29)19-8-3-16(4-9-19)21-12-7-18(23(24(33)34)13-15-1-2-15)14-22(21)17-5-10-20(11-6-17)26(30,31)32/h3-12,14-15,23H,1-2,13H2,(H,33,34)
InChIKeyRQIIJOOLFPRAAU-UHFFFAOYSA-N
MW478.43 g/mol
LogP8.03
Rot. Bonds6

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

2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 87697057) has the molecular formula C26H20F6O2 and a molecular weight of 478.43 g/mol. Its IUPAC name is 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
PubChem CID87697057
Molecular FormulaC26H20F6O2
Molecular Weight478.43 g/mol
Exact Mass478.14
IUPAC Name2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)C(CC1CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H20F6O2/c27-25(28,29)19-8-3-16(4-9-19)21-12-7-18(23(24(33)34)13-15-1-2-15)14-22(21)17-5-10-20(11-6-17)26(30,31)32/h3-12,14-15,23H,1-2,13H2,(H,33,34)
InChIKeyRQIIJOOLFPRAAU-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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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid (CID 87697057) is 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid is O=C(O)C(CC1CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is RQIIJOOLFPRAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6O2/c27-25(28,29)19-8-3-16(4-9-19)21-12-7-18(23(24(33)34)13-15-1-2-15)14-22(21)17-5-10-20(11-6-17)26(30,31)32/h3-12,14-15,23H,1-2,13H2,(H,33,34).
What are the key properties of 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid?
2-[3,4-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-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 87697057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).