4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid

C13H18FNO3 — CID 115218534

IUPAC4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid
SMILESCCOc1ccc(N(C)CCCC(=O)O)cc1F
InChIInChI=1S/C13H18FNO3/c1-3-18-12-7-6-10(9-11(12)14)15(2)8-4-5-13(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyOAPXMARHUCUFJO-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.53
Rot. Bonds7

About 4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid

4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid (PubChem CID 115218534) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid.

Molecular Properties

Compound Name4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid
PubChem CID115218534
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid
SMILESCCOc1ccc(N(C)CCCC(=O)O)cc1F
InChIInChI=1S/C13H18FNO3/c1-3-18-12-7-6-10(9-11(12)14)15(2)8-4-5-13(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyOAPXMARHUCUFJO-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
CID 115218662
4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742
5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one
CID 115236354
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide
CID 115162416
2-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylacetamide
CID 115161900
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid
CID 115218613
5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one
CID 115236597
5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid
CID 115219038
4-ethoxy-3-fluoro-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210222
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid
CID 115141390

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid?
The IUPAC name of 4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid (CID 115218534) is 4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid.
What is the SMILES notation for 4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid?
The canonical SMILES for 4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid is CCOc1ccc(N(C)CCCC(=O)O)cc1F.
What is the InChIKey of 4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid?
The InChIKey is OAPXMARHUCUFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-3-18-12-7-6-10(9-11(12)14)15(2)8-4-5-13(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid?
4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid is sourced from PubChem (CID 115218534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).