4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4-oxobutanoic acid

C15H14F5NO3 — CID 137473774

IUPAC4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(N2CCC(F)(F)C2)c(C(F)(F)F)c1
InChIInChI=1S/C15H14F5NO3/c16-14(17)5-6-21(8-14)11-2-1-9(7-10(11)15(18,19)20)12(22)3-4-13(23)24/h1-2,7H,3-6,8H2,(H,23,24)
InChIKeyPXJOIYNABMSDEN-UHFFFAOYSA-N
MW351.27 g/mol
LogP3.60
Rot. Bonds5

About 4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4-oxobutanoic acid

4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4-oxobutanoic acid (PubChem CID 137473774) has the molecular formula C15H14F5NO3 and a molecular weight of 351.27 g/mol. Its IUPAC name is 4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4-oxobutanoic acid
PubChem CID137473774
Molecular FormulaC15H14F5NO3
Molecular Weight351.27 g/mol
Exact Mass351.09
IUPAC Name4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(N2CCC(F)(F)C2)c(C(F)(F)F)c1
InChIInChI=1S/C15H14F5NO3/c16-14(17)5-6-21(8-14)11-2-1-9(7-10(11)15(18,19)20)12(22)3-4-13(23)24/h1-2,7H,3-6,8H2,(H,23,24)
InChIKeyPXJOIYNABMSDEN-UHFFFAOYSA-N
XLogP3.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4-oxobutanoic acid (CID 137473774) is 4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc(N2CCC(F)(F)C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4-oxobutanoic acid?
The InChIKey is PXJOIYNABMSDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F5NO3/c16-14(17)5-6-21(8-14)11-2-1-9(7-10(11)15(18,19)20)12(22)3-4-13(23)24/h1-2,7H,3-6,8H2,(H,23,24).
What are the key properties of 4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4-oxobutanoic acid?
4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4-oxobutanoic acid has a molecular weight of 351.27 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 137473774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).