5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid

C17H24F2O2 — CID 66258407

IUPAC5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid
SMILESCCC(C)(C)c1ccc(C(F)(F)CC(C)CC(=O)O)cc1
InChIInChI=1S/C17H24F2O2/c1-5-16(3,4)13-6-8-14(9-7-13)17(18,19)11-12(2)10-15(20)21/h6-9,12H,5,10-11H2,1-4H3,(H,20,21)
InChIKeyPNNXQWPEEVIRKA-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.97
Rot. Bonds7

About 5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid

5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid (PubChem CID 66258407) has the molecular formula C17H24F2O2 and a molecular weight of 298.37 g/mol. Its IUPAC name is 5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid.

Molecular Properties

Compound Name5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid
PubChem CID66258407
Molecular FormulaC17H24F2O2
Molecular Weight298.37 g/mol
Exact Mass298.17
IUPAC Name5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid
SMILESCCC(C)(C)c1ccc(C(F)(F)CC(C)CC(=O)O)cc1
InChIInChI=1S/C17H24F2O2/c1-5-16(3,4)13-6-8-14(9-7-13)17(18,19)11-12(2)10-15(20)21/h6-9,12H,5,10-11H2,1-4H3,(H,20,21)
InChIKeyPNNXQWPEEVIRKA-UHFFFAOYSA-N
XLogP4.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid?
The IUPAC name of 5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid (CID 66258407) is 5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid.
What is the SMILES notation for 5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid?
The canonical SMILES for 5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid is CCC(C)(C)c1ccc(C(F)(F)CC(C)CC(=O)O)cc1.
What is the InChIKey of 5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid?
The InChIKey is PNNXQWPEEVIRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O2/c1-5-16(3,4)13-6-8-14(9-7-13)17(18,19)11-12(2)10-15(20)21/h6-9,12H,5,10-11H2,1-4H3,(H,20,21).
What are the key properties of 5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid?
5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid has a molecular weight of 298.37 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid is sourced from PubChem (CID 66258407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).