2-(3-fluorophenyl)-2-phenylbutanedioic acid

C16H13FO4 — CID 152760459

IUPAC2-(3-fluorophenyl)-2-phenylbutanedioic acid
SMILESO=C(O)CC(C(=O)O)(c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C16H13FO4/c17-13-8-4-7-12(9-13)16(15(20)21,10-14(18)19)11-5-2-1-3-6-11/h1-9H,10H2,(H,18,19)(H,20,21)
InChIKeyLNZRFYHIQQYZNA-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.67
Rot. Bonds5

About 2-(3-fluorophenyl)-2-phenylbutanedioic acid

2-(3-fluorophenyl)-2-phenylbutanedioic acid (PubChem CID 152760459) has the molecular formula C16H13FO4 and a molecular weight of 288.27 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-phenylbutanedioic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-2-phenylbutanedioic acid
PubChem CID152760459
Molecular FormulaC16H13FO4
Molecular Weight288.27 g/mol
Exact Mass288.08
IUPAC Name2-(3-fluorophenyl)-2-phenylbutanedioic acid
SMILESO=C(O)CC(C(=O)O)(c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C16H13FO4/c17-13-8-4-7-12(9-13)16(15(20)21,10-14(18)19)11-5-2-1-3-6-11/h1-9H,10H2,(H,18,19)(H,20,21)
InChIKeyLNZRFYHIQQYZNA-UHFFFAOYSA-N
XLogP2.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-difluoro-3-(3-fluorophenyl)propanoic acid
CID 84672023
3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 105465813
2-(3-fluorophenyl)-2-phenylpropanoic acid
CID 18931684
2-amino-2-(3-fluorophenyl)-2-phenylacetic acid;hydrochloride
CID 174636753
2,3-difluoro-2-(3-fluorophenyl)propanoic acid
CID 175420494
2-bromo-2-(3-fluorophenyl)propanoic acid
CID 67757500
3-(3-fluorophenyl)-3-(propylamino)pentanoic acid
CID 114873105
(2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid
CID 95298191
4,4-difluoro-4-(3-fluorophenyl)butan-2-one
CID 105454124
3-(3-fluorophenyl)-3-pyrrolidin-1-ylpentanoic acid
CID 114873020
4-(dimethylamino)-4-oxo-3,3-diphenylbutanoic acid
CID 101017152
2-anilino-2-(3-fluorophenyl)propanoic acid
CID 60991500

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-phenylbutanedioic acid?
The IUPAC name of 2-(3-fluorophenyl)-2-phenylbutanedioic acid (CID 152760459) is 2-(3-fluorophenyl)-2-phenylbutanedioic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-2-phenylbutanedioic acid?
The canonical SMILES for 2-(3-fluorophenyl)-2-phenylbutanedioic acid is O=C(O)CC(C(=O)O)(c1ccccc1)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-2-phenylbutanedioic acid?
The InChIKey is LNZRFYHIQQYZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4/c17-13-8-4-7-12(9-13)16(15(20)21,10-14(18)19)11-5-2-1-3-6-11/h1-9H,10H2,(H,18,19)(H,20,21).
What are the key properties of 2-(3-fluorophenyl)-2-phenylbutanedioic acid?
2-(3-fluorophenyl)-2-phenylbutanedioic acid has a molecular weight of 288.27 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-2-phenylbutanedioic acid is sourced from PubChem (CID 152760459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).