2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid

C13H18FNO3 — CID 115249706

IUPAC2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid
SMILESCCOc1ccc(NCC(CC)C(=O)O)cc1F
InChIInChI=1S/C13H18FNO3/c1-3-9(13(16)17)8-15-10-5-6-12(18-4-2)11(14)7-10/h5-7,9,15H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyKUWKIJBZNRTNAD-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.75
Rot. Bonds7

About 2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid

2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid (PubChem CID 115249706) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid
PubChem CID115249706
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid
SMILESCCOc1ccc(NCC(CC)C(=O)O)cc1F
InChIInChI=1S/C13H18FNO3/c1-3-9(13(16)17)8-15-10-5-6-12(18-4-2)11(14)7-10/h5-7,9,15H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyKUWKIJBZNRTNAD-UHFFFAOYSA-N
XLogP2.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.75
H-Bond Donors ≤ 52
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

N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid
CID 103996497
(2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840883
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206242
methyl N-(4-ethoxy-3-fluorophenyl)carbamate
CID 110777389
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104644996
4-ethoxy-3-fluoro-N-hexan-3-ylaniline
CID 114079602
N-(4-ethoxy-3-fluorophenyl)-3,3-dimethylbutanamide
CID 110777393
1-(4-ethoxy-3-fluorophenyl)-3-propan-2-ylurea
CID 47307419

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid?
The IUPAC name of 2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid (CID 115249706) is 2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid.
What is the SMILES notation for 2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid?
The canonical SMILES for 2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid is CCOc1ccc(NCC(CC)C(=O)O)cc1F.
What is the InChIKey of 2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid?
The InChIKey is KUWKIJBZNRTNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-3-9(13(16)17)8-15-10-5-6-12(18-4-2)11(14)7-10/h5-7,9,15H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid?
2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid is sourced from PubChem (CID 115249706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).