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

C16H12BrF3O2 — CID 174684622

IUPAC2-[4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CBr)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12BrF3O2/c17-9-10-5-6-11(8-15(21)22)13(7-10)12-3-1-2-4-14(12)16(18,19)20/h1-7H,8-9H2,(H,21,22)
InChIKeyARXWCYPECRLLPB-UHFFFAOYSA-N
MW373.17 g/mol
LogP4.89
Rot. Bonds4

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

2-[4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 174684622) has the molecular formula C16H12BrF3O2 and a molecular weight of 373.17 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID174684622
Molecular FormulaC16H12BrF3O2
Molecular Weight373.17 g/mol
Exact Mass372.00
IUPAC Name2-[4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CBr)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12BrF3O2/c17-9-10-5-6-11(8-15(21)22)13(7-10)12-3-1-2-4-14(12)16(18,19)20/h1-7H,8-9H2,(H,21,22)
InChIKeyARXWCYPECRLLPB-UHFFFAOYSA-N
XLogP4.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 174684622) is 2-[4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetic acid is O=C(O)Cc1ccc(CBr)cc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is ARXWCYPECRLLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3O2/c17-9-10-5-6-11(8-15(21)22)13(7-10)12-3-1-2-4-14(12)16(18,19)20/h1-7H,8-9H2,(H,21,22).
What are the key properties of 2-[4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 373.17 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 174684622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).