(3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid

C17H19F3O3 — CID 67216283

IUPAC(3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid
SMILESCCC(C(=O)O)(c1ccc(C2CC(=O)C2)cc1)[C@@H](C)C(F)(F)F
InChIInChI=1S/C17H19F3O3/c1-3-16(15(22)23,10(2)17(18,19)20)13-6-4-11(5-7-13)12-8-14(21)9-12/h4-7,10,12H,3,8-9H2,1-2H3,(H,22,23)/t10-,16?/m1/s1
InChIKeyBEIHQMYHSUASJW-HQNRFAHOSA-N
MW328.33 g/mol
LogP4.06
Rot. Bonds5

About (3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid

(3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid (PubChem CID 67216283) has the molecular formula C17H19F3O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is (3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid
PubChem CID67216283
Molecular FormulaC17H19F3O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name(3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid
SMILESCCC(C(=O)O)(c1ccc(C2CC(=O)C2)cc1)[C@@H](C)C(F)(F)F
InChIInChI=1S/C17H19F3O3/c1-3-16(15(22)23,10(2)17(18,19)20)13-6-4-11(5-7-13)12-8-14(21)9-12/h4-7,10,12H,3,8-9H2,1-2H3,(H,22,23)/t10-,16?/m1/s1
InChIKeyBEIHQMYHSUASJW-HQNRFAHOSA-N
XLogP4.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid?
The IUPAC name of (3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid (CID 67216283) is (3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid.
What is the SMILES notation for (3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid?
The canonical SMILES for (3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid is CCC(C(=O)O)(c1ccc(C2CC(=O)C2)cc1)[C@@H](C)C(F)(F)F.
What is the InChIKey of (3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid?
The InChIKey is BEIHQMYHSUASJW-HQNRFAHOSA-N. The full InChI is InChI=1S/C17H19F3O3/c1-3-16(15(22)23,10(2)17(18,19)20)13-6-4-11(5-7-13)12-8-14(21)9-12/h4-7,10,12H,3,8-9H2,1-2H3,(H,22,23)/t10-,16?/m1/s1.
What are the key properties of (3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid?
(3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid has a molecular weight of 328.33 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-ethyl-4,4,4-trifluoro-3-methyl-2-[4-(3-oxocyclobutyl)phenyl]butanoic acid is sourced from PubChem (CID 67216283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).