2-(2-amino-3-fluorophenyl)heptanoic acid

C13H18FNO2 — CID 106987341

IUPAC2-(2-amino-3-fluorophenyl)heptanoic acid
SMILESCCCCCC(C(=O)O)c1cccc(F)c1N
InChIInChI=1S/C13H18FNO2/c1-2-3-4-6-10(13(16)17)9-7-5-8-11(14)12(9)15/h5,7-8,10H,2-4,6,15H2,1H3,(H,16,17)
InChIKeyBCVULFCLYROTCR-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.16
Rot. Bonds6

About 2-(2-amino-3-fluorophenyl)heptanoic acid

2-(2-amino-3-fluorophenyl)heptanoic acid (PubChem CID 106987341) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-(2-amino-3-fluorophenyl)heptanoic acid.

Molecular Properties

Compound Name2-(2-amino-3-fluorophenyl)heptanoic acid
PubChem CID106987341
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-(2-amino-3-fluorophenyl)heptanoic acid
SMILESCCCCCC(C(=O)O)c1cccc(F)c1N
InChIInChI=1S/C13H18FNO2/c1-2-3-4-6-10(13(16)17)9-7-5-8-11(14)12(9)15/h5,7-8,10H,2-4,6,15H2,1H3,(H,16,17)
InChIKeyBCVULFCLYROTCR-UHFFFAOYSA-N
XLogP3.16
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3-fluorophenyl)decanoic acid
CID 106820197
2-(2-fluorophenyl)heptanoic acid
CID 79439623
2-(2-amino-3-methylphenyl)decanoic acid
CID 106987425
2-(2-amino-3-bromophenyl)decanoic acid
CID 106987429
2-(2-amino-3-fluorophenyl)-3-methylnonanoic acid
CID 106988006
2-(2-amino-3-nitrophenyl)octanoic acid
CID 106987303
ethyl 2-(2-amino-3-methylphenyl)octanoate
CID 106987977
2-naphthalen-1-yldodecanoic acid
CID 23333439
2-(2-chloro-6-fluorophenyl)hexanoic acid
CID 175420483
2-(2-ethoxyphenyl)octanoic acid
CID 174447209
2-(2-fluorophenyl)-5-methylsulfonylpentanoic acid
CID 79438900
2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid
CID 69479694

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-fluorophenyl)heptanoic acid?
The IUPAC name of 2-(2-amino-3-fluorophenyl)heptanoic acid (CID 106987341) is 2-(2-amino-3-fluorophenyl)heptanoic acid.
What is the SMILES notation for 2-(2-amino-3-fluorophenyl)heptanoic acid?
The canonical SMILES for 2-(2-amino-3-fluorophenyl)heptanoic acid is CCCCCC(C(=O)O)c1cccc(F)c1N.
What is the InChIKey of 2-(2-amino-3-fluorophenyl)heptanoic acid?
The InChIKey is BCVULFCLYROTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-2-3-4-6-10(13(16)17)9-7-5-8-11(14)12(9)15/h5,7-8,10H,2-4,6,15H2,1H3,(H,16,17).
What are the key properties of 2-(2-amino-3-fluorophenyl)heptanoic acid?
2-(2-amino-3-fluorophenyl)heptanoic acid has a molecular weight of 239.29 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-fluorophenyl)heptanoic acid is sourced from PubChem (CID 106987341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).