4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid

C12H15FO3 — CID 172841367

IUPAC4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid
SMILESCC(CF)COCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15FO3/c1-9(6-13)7-16-8-10-2-4-11(5-3-10)12(14)15/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyWVKHDPUBKDBYDB-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.51
Rot. Bonds6

About 4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid

4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid (PubChem CID 172841367) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid
PubChem CID172841367
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid
SMILESCC(CF)COCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15FO3/c1-9(6-13)7-16-8-10-2-4-11(5-3-10)12(14)15/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyWVKHDPUBKDBYDB-UHFFFAOYSA-N
XLogP2.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid?
The IUPAC name of 4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid (CID 172841367) is 4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid?
The canonical SMILES for 4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid is CC(CF)COCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid?
The InChIKey is WVKHDPUBKDBYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-9(6-13)7-16-8-10-2-4-11(5-3-10)12(14)15/h2-5,9H,6-8H2,1H3,(H,14,15).
What are the key properties of 4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid?
4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid has a molecular weight of 226.25 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid is sourced from PubChem (CID 172841367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).