2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid

C25H22F3NO3 — CID 155933876

IUPAC2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
SMILESO=C(NC(C(=O)O)c1ccc(-c2ccccc2)cc1CCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C25H22F3NO3/c26-25(27,28)15-7-12-20-16-19(17-8-3-1-4-9-17)13-14-21(20)22(24(31)32)29-23(30)18-10-5-2-6-11-18/h1-6,8-11,13-14,16,22H,7,12,15H2,(H,29,30)(H,31,32)
InChIKeyMVQOFJRWTVAYMW-UHFFFAOYSA-N
MW441.45 g/mol
LogP5.79
Rot. Bonds8

About 2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid

2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid (PubChem CID 155933876) has the molecular formula C25H22F3NO3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
PubChem CID155933876
Molecular FormulaC25H22F3NO3
Molecular Weight441.45 g/mol
Exact Mass441.16
IUPAC Name2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
SMILESO=C(NC(C(=O)O)c1ccc(-c2ccccc2)cc1CCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C25H22F3NO3/c26-25(27,28)15-7-12-20-16-19(17-8-3-1-4-9-17)13-14-21(20)22(24(31)32)29-23(30)18-10-5-2-6-11-18/h1-6,8-11,13-14,16,22H,7,12,15H2,(H,29,30)(H,31,32)
InChIKeyMVQOFJRWTVAYMW-UHFFFAOYSA-N
XLogP5.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid?
The IUPAC name of 2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid (CID 155933876) is 2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid.
What is the SMILES notation for 2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid?
The canonical SMILES for 2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid is O=C(NC(C(=O)O)c1ccc(-c2ccccc2)cc1CCCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid?
The InChIKey is MVQOFJRWTVAYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO3/c26-25(27,28)15-7-12-20-16-19(17-8-3-1-4-9-17)13-14-21(20)22(24(31)32)29-23(30)18-10-5-2-6-11-18/h1-6,8-11,13-14,16,22H,7,12,15H2,(H,29,30)(H,31,32).
What are the key properties of 2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid?
2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid has a molecular weight of 441.45 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid is sourced from PubChem (CID 155933876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).