5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid

C16H24FNO2 — CID 63293041

IUPAC5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
SMILESCCCCCN(Cc1ccc(F)cc1C(=O)O)C(C)C
InChIInChI=1S/C16H24FNO2/c1-4-5-6-9-18(12(2)3)11-13-7-8-14(17)10-15(13)16(19)20/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,19,20)
InChIKeySXJISDTWSYZYIS-UHFFFAOYSA-N
MW281.37 g/mol
LogP3.92
Rot. Bonds8

About 5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid

5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid (PubChem CID 63293041) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is 5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
PubChem CID63293041
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Name5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
SMILESCCCCCN(Cc1ccc(F)cc1C(=O)O)C(C)C
InChIInChI=1S/C16H24FNO2/c1-4-5-6-9-18(12(2)3)11-13-7-8-14(17)10-15(13)16(19)20/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,19,20)
InChIKeySXJISDTWSYZYIS-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63292652
3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 102767374
5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid
CID 63292694
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952
5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80728058
4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 64768912
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360
4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol
CID 82978818
2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289445
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 55001858
5-fluoro-2-nitro-N-pentyl-N-propan-2-ylbenzamide
CID 61052173
5-fluoro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61199857

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid (CID 63293041) is 5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid is CCCCCN(Cc1ccc(F)cc1C(=O)O)C(C)C.
What is the InChIKey of 5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid?
The InChIKey is SXJISDTWSYZYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-4-5-6-9-18(12(2)3)11-13-7-8-14(17)10-15(13)16(19)20/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,19,20).
What are the key properties of 5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid?
5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid has a molecular weight of 281.37 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 63293041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).