methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate

C13H18FNO2 — CID 117350958

IUPACmethyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate
SMILESCOC(=O)c1cc(CCCCN)cc(F)c1C
InChIInChI=1S/C13H18FNO2/c1-9-11(13(16)17-2)7-10(8-12(9)14)5-3-4-6-15/h7-8H,3-6,15H2,1-2H3
InChIKeyPQALTSSRHOPQEY-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.20
Rot. Bonds5

About methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate

methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate (PubChem CID 117350958) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate
PubChem CID117350958
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Namemethyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate
SMILESCOC(=O)c1cc(CCCCN)cc(F)c1C
InChIInChI=1S/C13H18FNO2/c1-9-11(13(16)17-2)7-10(8-12(9)14)5-3-4-6-15/h7-8H,3-6,15H2,1-2H3
InChIKeyPQALTSSRHOPQEY-UHFFFAOYSA-N
XLogP2.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid
CID 117388529
methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
CID 171018325
methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate
CID 117295477
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
3-(3,5-difluoro-4-methylphenyl)propan-1-amine
CID 117280226
methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate
CID 117333559
4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117428637
3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid
CID 117361881
methyl 5-(2-hydroxyethyl)-2,3-dimethylbenzoate
CID 66956173
methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 117393527
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 3-fluoro-5-(hydroxymethyl)-2-methoxybenzoate
CID 117305103

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate?
The IUPAC name of methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate (CID 117350958) is methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate.
What is the SMILES notation for methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate?
The canonical SMILES for methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate is COC(=O)c1cc(CCCCN)cc(F)c1C.
What is the InChIKey of methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate?
The InChIKey is PQALTSSRHOPQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9-11(13(16)17-2)7-10(8-12(9)14)5-3-4-6-15/h7-8H,3-6,15H2,1-2H3.
What are the key properties of methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate?
methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate has a molecular weight of 239.29 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate is sourced from PubChem (CID 117350958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).