4-fluoro-2-(2-methylpentoxy)benzoic acid

C13H17FO3 — CID 107014556

IUPAC4-fluoro-2-(2-methylpentoxy)benzoic acid
SMILESCCCC(C)COc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H17FO3/c1-3-4-9(2)8-17-12-7-10(14)5-6-11(12)13(15)16/h5-7,9H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyIEMLCTKOQRWWGD-UHFFFAOYSA-N
MW240.27 g/mol
LogP3.34
Rot. Bonds6

About 4-fluoro-2-(2-methylpentoxy)benzoic acid

4-fluoro-2-(2-methylpentoxy)benzoic acid (PubChem CID 107014556) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 4-fluoro-2-(2-methylpentoxy)benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-(2-methylpentoxy)benzoic acid
PubChem CID107014556
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name4-fluoro-2-(2-methylpentoxy)benzoic acid
SMILESCCCC(C)COc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H17FO3/c1-3-4-9(2)8-17-12-7-10(14)5-6-11(12)13(15)16/h5-7,9H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyIEMLCTKOQRWWGD-UHFFFAOYSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-(2-hydroxy-3-propan-2-yloxypropoxy)benzoic acid
CID 107014327
4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 107014268
4-fluoro-2-(fluoromethoxy)benzoic acid
CID 175294892
4-fluoro-2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 107014203
2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid
CID 62264681
1-[4-fluoro-2-(2-methylpentoxy)phenyl]-N-methylethanamine
CID 55147255
2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid
CID 103283258
4-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzoic acid
CID 107014367
2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid
CID 138657502
2-[2-(2-methylpentoxy)phenyl]acetic acid
CID 80740774
1-[2-(2-methylpentoxy)phenyl]ethanone
CID 62266405
N-[1-[4-fluoro-2-(2-methylpentoxy)phenyl]ethyl]propan-1-amine
CID 63485327

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-methylpentoxy)benzoic acid?
The IUPAC name of 4-fluoro-2-(2-methylpentoxy)benzoic acid (CID 107014556) is 4-fluoro-2-(2-methylpentoxy)benzoic acid.
What is the SMILES notation for 4-fluoro-2-(2-methylpentoxy)benzoic acid?
The canonical SMILES for 4-fluoro-2-(2-methylpentoxy)benzoic acid is CCCC(C)COc1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-(2-methylpentoxy)benzoic acid?
The InChIKey is IEMLCTKOQRWWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-3-4-9(2)8-17-12-7-10(14)5-6-11(12)13(15)16/h5-7,9H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of 4-fluoro-2-(2-methylpentoxy)benzoic acid?
4-fluoro-2-(2-methylpentoxy)benzoic acid has a molecular weight of 240.27 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-methylpentoxy)benzoic acid is sourced from PubChem (CID 107014556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).