2-ethyl-2-(3-fluoro-4-phenylphenyl)butanoic acid

C18H19FO2 — CID 52936525

IUPAC2-ethyl-2-(3-fluoro-4-phenylphenyl)butanoic acid
SMILESCCC(CC)(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C18H19FO2/c1-3-18(4-2,17(20)21)14-10-11-15(16(19)12-14)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,20,21)
InChIKeyAWNQOTCRVVFDHZ-UHFFFAOYSA-N
MW286.35 g/mol
LogP4.64
Rot. Bonds5

About 2-ethyl-2-(3-fluoro-4-phenylphenyl)butanoic acid

2-ethyl-2-(3-fluoro-4-phenylphenyl)butanoic acid (PubChem CID 52936525) has the molecular formula C18H19FO2 and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-ethyl-2-(3-fluoro-4-phenylphenyl)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(3-fluoro-4-phenylphenyl)butanoic acid
PubChem CID52936525
Molecular FormulaC18H19FO2
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC Name2-ethyl-2-(3-fluoro-4-phenylphenyl)butanoic acid
SMILESCCC(CC)(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C18H19FO2/c1-3-18(4-2,17(20)21)14-10-11-15(16(19)12-14)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,20,21)
InChIKeyAWNQOTCRVVFDHZ-UHFFFAOYSA-N
XLogP4.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(3-fluoro-4-phenylphenyl)butanoic acid?
The IUPAC name of 2-ethyl-2-(3-fluoro-4-phenylphenyl)butanoic acid (CID 52936525) is 2-ethyl-2-(3-fluoro-4-phenylphenyl)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(3-fluoro-4-phenylphenyl)butanoic acid?
The canonical SMILES for 2-ethyl-2-(3-fluoro-4-phenylphenyl)butanoic acid is CCC(CC)(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 2-ethyl-2-(3-fluoro-4-phenylphenyl)butanoic acid?
The InChIKey is AWNQOTCRVVFDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO2/c1-3-18(4-2,17(20)21)14-10-11-15(16(19)12-14)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 2-ethyl-2-(3-fluoro-4-phenylphenyl)butanoic acid?
2-ethyl-2-(3-fluoro-4-phenylphenyl)butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(3-fluoro-4-phenylphenyl)butanoic acid is sourced from PubChem (CID 52936525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).