2-(2-isocyanatophenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

C22H14F3NO3 — CID 91064466

IUPAC2-(2-isocyanatophenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESO=C=Nc1ccccc1C(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H14F3NO3/c23-22(24,25)17-11-9-15(10-12-17)14-5-7-16(8-6-14)20(21(28)29)18-3-1-2-4-19(18)26-13-27/h1-12,20H,(H,28,29)
InChIKeyVYLRLLLCHCTVNJ-UHFFFAOYSA-N
MW397.35 g/mol
LogP5.56
Rot. Bonds5

About 2-(2-isocyanatophenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-(2-isocyanatophenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 91064466) has the molecular formula C22H14F3NO3 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-(2-isocyanatophenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-(2-isocyanatophenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID91064466
Molecular FormulaC22H14F3NO3
Molecular Weight397.35 g/mol
Exact Mass397.09
IUPAC Name2-(2-isocyanatophenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESO=C=Nc1ccccc1C(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H14F3NO3/c23-22(24,25)17-11-9-15(10-12-17)14-5-7-16(8-6-14)20(21(28)29)18-3-1-2-4-19(18)26-13-27/h1-12,20H,(H,28,29)
InChIKeyVYLRLLLCHCTVNJ-UHFFFAOYSA-N
XLogP5.56
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.35
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanatophenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-(2-isocyanatophenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 91064466) is 2-(2-isocyanatophenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-(2-isocyanatophenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-(2-isocyanatophenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is O=C=Nc1ccccc1C(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(2-isocyanatophenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is VYLRLLLCHCTVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO3/c23-22(24,25)17-11-9-15(10-12-17)14-5-7-16(8-6-14)20(21(28)29)18-3-1-2-4-19(18)26-13-27/h1-12,20H,(H,28,29).
What are the key properties of 2-(2-isocyanatophenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-(2-isocyanatophenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 397.35 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatophenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 91064466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).