4-(3,4-difluorophenoxy)-4-methylpentanoic acid

C12H14F2O3 — CID 82085388

IUPAC4-(3,4-difluorophenoxy)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Oc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O3/c1-12(2,6-5-11(15)16)17-8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyQXNSGWWWPRRWIA-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.99
Rot. Bonds5

About 4-(3,4-difluorophenoxy)-4-methylpentanoic acid

4-(3,4-difluorophenoxy)-4-methylpentanoic acid (PubChem CID 82085388) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is 4-(3,4-difluorophenoxy)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenoxy)-4-methylpentanoic acid
PubChem CID82085388
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name4-(3,4-difluorophenoxy)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Oc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O3/c1-12(2,6-5-11(15)16)17-8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyQXNSGWWWPRRWIA-UHFFFAOYSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenoxy)-4-methylpentanoic acid?
The IUPAC name of 4-(3,4-difluorophenoxy)-4-methylpentanoic acid (CID 82085388) is 4-(3,4-difluorophenoxy)-4-methylpentanoic acid.
What is the SMILES notation for 4-(3,4-difluorophenoxy)-4-methylpentanoic acid?
The canonical SMILES for 4-(3,4-difluorophenoxy)-4-methylpentanoic acid is CC(C)(CCC(=O)O)Oc1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenoxy)-4-methylpentanoic acid?
The InChIKey is QXNSGWWWPRRWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3/c1-12(2,6-5-11(15)16)17-8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-(3,4-difluorophenoxy)-4-methylpentanoic acid?
4-(3,4-difluorophenoxy)-4-methylpentanoic acid has a molecular weight of 244.24 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenoxy)-4-methylpentanoic acid is sourced from PubChem (CID 82085388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).