2-(2-fluorophenyl)heptanoic acid

C13H17FO2 — CID 79439623

IUPAC2-(2-fluorophenyl)heptanoic acid
SMILESCCCCCC(C(=O)O)c1ccccc1F
InChIInChI=1S/C13H17FO2/c1-2-3-4-8-11(13(15)16)10-7-5-6-9-12(10)14/h5-7,9,11H,2-4,8H2,1H3,(H,15,16)
InChIKeyBAEIQQSFANQHIT-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.57
Rot. Bonds6

About 2-(2-fluorophenyl)heptanoic acid

2-(2-fluorophenyl)heptanoic acid (PubChem CID 79439623) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(2-fluorophenyl)heptanoic acid.

Molecular Properties

Compound Name2-(2-fluorophenyl)heptanoic acid
PubChem CID79439623
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name2-(2-fluorophenyl)heptanoic acid
SMILESCCCCCC(C(=O)O)c1ccccc1F
InChIInChI=1S/C13H17FO2/c1-2-3-4-8-11(13(15)16)10-7-5-6-9-12(10)14/h5-7,9,11H,2-4,8H2,1H3,(H,15,16)
InChIKeyBAEIQQSFANQHIT-UHFFFAOYSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-3-fluorophenyl)heptanoic acid
CID 106987341
2-(2-amino-3-fluorophenyl)decanoic acid
CID 106820197
5-ethoxy-2-(2-fluorophenyl)pentanoic acid
CID 79439803
2-(2-fluorophenyl)-5-methylhexanoic acid
CID 79439797
2-(2-fluorophenyl)-5-methylsulfonylpentanoic acid
CID 79438900
4-amino-2-(2-fluorophenyl)butanoic acid
CID 82158228
2-naphthalen-1-yldodecanoic acid
CID 23333439
2-(2-ethoxyphenyl)octanoic acid
CID 174447209
2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid
CID 79438904
2-(2-fluorophenyl)-5-(4-methylphenoxy)pentanoic acid
CID 82136618
2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid
CID 69480674
2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid
CID 69479552

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)heptanoic acid?
The IUPAC name of 2-(2-fluorophenyl)heptanoic acid (CID 79439623) is 2-(2-fluorophenyl)heptanoic acid.
What is the SMILES notation for 2-(2-fluorophenyl)heptanoic acid?
The canonical SMILES for 2-(2-fluorophenyl)heptanoic acid is CCCCCC(C(=O)O)c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)heptanoic acid?
The InChIKey is BAEIQQSFANQHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-2-3-4-8-11(13(15)16)10-7-5-6-9-12(10)14/h5-7,9,11H,2-4,8H2,1H3,(H,15,16).
What are the key properties of 2-(2-fluorophenyl)heptanoic acid?
2-(2-fluorophenyl)heptanoic acid has a molecular weight of 224.28 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)heptanoic acid is sourced from PubChem (CID 79439623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).