5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid

C12H16FNO2 — CID 117323433

IUPAC5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid
SMILESCc1cc(F)c(CCCCN)cc1C(=O)O
InChIInChI=1S/C12H16FNO2/c1-8-6-11(13)9(4-2-3-5-14)7-10(8)12(15)16/h6-7H,2-5,14H2,1H3,(H,15,16)
InChIKeyHBNGOCOEHBRBES-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.11
Rot. Bonds5

About 5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid

5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid (PubChem CID 117323433) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid
PubChem CID117323433
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid
SMILESCc1cc(F)c(CCCCN)cc1C(=O)O
InChIInChI=1S/C12H16FNO2/c1-8-6-11(13)9(4-2-3-5-14)7-10(8)12(15)16/h6-7H,2-5,14H2,1H3,(H,15,16)
InChIKeyHBNGOCOEHBRBES-UHFFFAOYSA-N
XLogP2.11
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminobutyl)-5-fluorobenzoic acid
CID 117301287
5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid
CID 117352745
5-ethyl-2-fluoro-4-methylbenzoic acid
CID 118515389
5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid
CID 117324857
1-(5-ethyl-4-fluoro-2-methylphenyl)ethanone
CID 117278348
4-(3-carboxypropyl)-2,5-difluorobenzoic acid
CID 117361861
methyl 4-fluoro-5-(2-hydroxyethyl)-2-methylbenzoate
CID 117302808
3-(3-aminopropyl)-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid
CID 83963394
ethane;5-ethyl-2,4-dimethylbenzoic acid
CID 142198563
5-(hydroxymethyl)-2,4-dimethylbenzoic acid
CID 89037743
4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid
CID 117357987
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid
CID 117380462

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid?
The IUPAC name of 5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid (CID 117323433) is 5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid?
The canonical SMILES for 5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid is Cc1cc(F)c(CCCCN)cc1C(=O)O.
What is the InChIKey of 5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid?
The InChIKey is HBNGOCOEHBRBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-8-6-11(13)9(4-2-3-5-14)7-10(8)12(15)16/h6-7H,2-5,14H2,1H3,(H,15,16).
What are the key properties of 5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid?
5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 117323433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).