2-[2-(3,5-difluorocyclohex-2-en-1-yl)-2-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetic acid

C15H20F2N2O3 — CID 90688518

IUPAC2-[2-(3,5-difluorocyclohex-2-en-1-yl)-2-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetic acid
SMILESCC(C)C1=NC(C)(C2C=C(F)CC(F)C2)N(CC(=O)O)C1=O
InChIInChI=1S/C15H20F2N2O3/c1-8(2)13-14(22)19(7-12(20)21)15(3,18-13)9-4-10(16)6-11(17)5-9/h4,8-9,11H,5-7H2,1-3H3,(H,20,21)
InChIKeyUAGFQLMFILQAKI-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.33
Rot. Bonds4

About 2-[2-(3,5-difluorocyclohex-2-en-1-yl)-2-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetic acid

2-[2-(3,5-difluorocyclohex-2-en-1-yl)-2-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetic acid (PubChem CID 90688518) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-[2-(3,5-difluorocyclohex-2-en-1-yl)-2-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,5-difluorocyclohex-2-en-1-yl)-2-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetic acid
PubChem CID90688518
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name2-[2-(3,5-difluorocyclohex-2-en-1-yl)-2-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetic acid
SMILESCC(C)C1=NC(C)(C2C=C(F)CC(F)C2)N(CC(=O)O)C1=O
InChIInChI=1S/C15H20F2N2O3/c1-8(2)13-14(22)19(7-12(20)21)15(3,18-13)9-4-10(16)6-11(17)5-9/h4,8-9,11H,5-7H2,1-3H3,(H,20,21)
InChIKeyUAGFQLMFILQAKI-UHFFFAOYSA-N
XLogP2.33
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-difluorocyclohex-2-en-1-yl)-2-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(3,5-difluorocyclohex-2-en-1-yl)-2-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetic acid (CID 90688518) is 2-[2-(3,5-difluorocyclohex-2-en-1-yl)-2-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,5-difluorocyclohex-2-en-1-yl)-2-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(3,5-difluorocyclohex-2-en-1-yl)-2-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetic acid is CC(C)C1=NC(C)(C2C=C(F)CC(F)C2)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[2-(3,5-difluorocyclohex-2-en-1-yl)-2-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetic acid?
The InChIKey is UAGFQLMFILQAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-8(2)13-14(22)19(7-12(20)21)15(3,18-13)9-4-10(16)6-11(17)5-9/h4,8-9,11H,5-7H2,1-3H3,(H,20,21).
What are the key properties of 2-[2-(3,5-difluorocyclohex-2-en-1-yl)-2-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetic acid?
2-[2-(3,5-difluorocyclohex-2-en-1-yl)-2-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetic acid has a molecular weight of 314.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-difluorocyclohex-2-en-1-yl)-2-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetic acid is sourced from PubChem (CID 90688518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).