methyl 4-(3-fluoro-4-methoxyanilino)butanoate

C12H16FNO3 — CID 43380727

IUPACmethyl 4-(3-fluoro-4-methoxyanilino)butanoate
SMILESCOC(=O)CCCNc1ccc(OC)c(F)c1
InChIInChI=1S/C12H16FNO3/c1-16-11-6-5-9(8-10(11)13)14-7-3-4-12(15)17-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyNVKPFIDXPMEMTI-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.20
Rot. Bonds6

About methyl 4-(3-fluoro-4-methoxyanilino)butanoate

methyl 4-(3-fluoro-4-methoxyanilino)butanoate (PubChem CID 43380727) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is methyl 4-(3-fluoro-4-methoxyanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-fluoro-4-methoxyanilino)butanoate
PubChem CID43380727
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Namemethyl 4-(3-fluoro-4-methoxyanilino)butanoate
SMILESCOC(=O)CCCNc1ccc(OC)c(F)c1
InChIInChI=1S/C12H16FNO3/c1-16-11-6-5-9(8-10(11)13)14-7-3-4-12(15)17-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyNVKPFIDXPMEMTI-UHFFFAOYSA-N
XLogP2.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3,4-difluoroanilino)butanoate
CID 43377896
N-decyl-3-fluoro-4-methoxyaniline
CID 63489598
methyl 3-(3,4-difluoroanilino)propanoate
CID 43365403
3-fluoro-4-methoxy-N-(2-methoxyethyl)aniline
CID 43380738
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
methyl 4-(3-methylsulfanylanilino)butanoate
CID 43377793
2-(3-fluoro-4-methoxyanilino)-N-propan-2-ylacetamide
CID 43380838
4-(3-ethyl-4-methoxyanilino)butanoic acid
CID 115218434
N-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide
CID 59231544
methyl 4-(2,5-difluoroanilino)butanoate
CID 43377845

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluoro-4-methoxyanilino)butanoate?
The IUPAC name of methyl 4-(3-fluoro-4-methoxyanilino)butanoate (CID 43380727) is methyl 4-(3-fluoro-4-methoxyanilino)butanoate.
What is the SMILES notation for methyl 4-(3-fluoro-4-methoxyanilino)butanoate?
The canonical SMILES for methyl 4-(3-fluoro-4-methoxyanilino)butanoate is COC(=O)CCCNc1ccc(OC)c(F)c1.
What is the InChIKey of methyl 4-(3-fluoro-4-methoxyanilino)butanoate?
The InChIKey is NVKPFIDXPMEMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-16-11-6-5-9(8-10(11)13)14-7-3-4-12(15)17-2/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-(3-fluoro-4-methoxyanilino)butanoate?
methyl 4-(3-fluoro-4-methoxyanilino)butanoate has a molecular weight of 241.26 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoro-4-methoxyanilino)butanoate is sourced from PubChem (CID 43380727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).