3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid

C18H15F3N2O3 — CID 58678594

IUPAC3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid
SMILESCC(F)(F)c1ccc(N2CCN(c3cc(C(=O)O)ccc3F)C2=O)cc1
InChIInChI=1S/C18H15F3N2O3/c1-18(20,21)12-3-5-13(6-4-12)22-8-9-23(17(22)26)15-10-11(16(24)25)2-7-14(15)19/h2-7,10H,8-9H2,1H3,(H,24,25)
InChIKeyQQPULXQGHRLPEP-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.08
Rot. Bonds4

About 3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid

3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid (PubChem CID 58678594) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid
PubChem CID58678594
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid
SMILESCC(F)(F)c1ccc(N2CCN(c3cc(C(=O)O)ccc3F)C2=O)cc1
InChIInChI=1S/C18H15F3N2O3/c1-18(20,21)12-3-5-13(6-4-12)22-8-9-23(17(22)26)15-10-11(16(24)25)2-7-14(15)19/h2-7,10H,8-9H2,1H3,(H,24,25)
InChIKeyQQPULXQGHRLPEP-UHFFFAOYSA-N
XLogP4.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid?
The IUPAC name of 3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid (CID 58678594) is 3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid is CC(F)(F)c1ccc(N2CCN(c3cc(C(=O)O)ccc3F)C2=O)cc1.
What is the InChIKey of 3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid?
The InChIKey is QQPULXQGHRLPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c1-18(20,21)12-3-5-13(6-4-12)22-8-9-23(17(22)26)15-10-11(16(24)25)2-7-14(15)19/h2-7,10H,8-9H2,1H3,(H,24,25).
What are the key properties of 3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid?
3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid has a molecular weight of 364.32 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 58678594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).