3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid

C12H15FN2O3 — CID 62833957

IUPAC3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid
SMILESCCNCCC(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H15FN2O3/c1-2-14-6-5-11(16)15-10-7-8(12(17)18)3-4-9(10)13/h3-4,7,14H,2,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyAIHQHKSSUMLSNQ-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.46
Rot. Bonds6

About 3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid

3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid (PubChem CID 62833957) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid
PubChem CID62833957
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid
SMILESCCNCCC(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H15FN2O3/c1-2-14-6-5-11(16)15-10-7-8(12(17)18)3-4-9(10)13/h3-4,7,14H,2,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyAIHQHKSSUMLSNQ-UHFFFAOYSA-N
XLogP1.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloropropanoylamino)-4-fluorobenzoic acid
CID 43700942
3-(4-chlorobutanoylamino)-4-fluorobenzoic acid
CID 63307746
3-(5-bromopentanoylamino)-4-fluorobenzoic acid
CID 107908999
4-[[2-(ethylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187790
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721
3-(3-cyclopentylpropanoylamino)-4-fluorobenzoic acid
CID 60748335
4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
CID 79260480
N-(4-bromo-2-fluorophenyl)-3-(ethylamino)propanamide
CID 62832838
3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid
CID 79810234
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
CID 62833574
3-acetamido-N-[2-(ethylamino)ethyl]-4-fluorobenzamide
CID 119506215
4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid
CID 63189848

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid?
The IUPAC name of 3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid (CID 62833957) is 3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid is CCNCCC(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid?
The InChIKey is AIHQHKSSUMLSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-2-14-6-5-11(16)15-10-7-8(12(17)18)3-4-9(10)13/h3-4,7,14H,2,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid?
3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 62833957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).