methyl 3-(4-fluoro-2-iodoanilino)butanoate

C11H13FINO2 — CID 79768929

IUPACmethyl 3-(4-fluoro-2-iodoanilino)butanoate
SMILESCOC(=O)CC(C)Nc1ccc(F)cc1I
InChIInChI=1S/C11H13FINO2/c1-7(5-11(15)16-2)14-10-4-3-8(12)6-9(10)13/h3-4,6-7,14H,5H2,1-2H3
InChIKeyGBKOCSOTDBUDFY-UHFFFAOYSA-N
MW337.13 g/mol
LogP2.79
Rot. Bonds4

About methyl 3-(4-fluoro-2-iodoanilino)butanoate

methyl 3-(4-fluoro-2-iodoanilino)butanoate (PubChem CID 79768929) has the molecular formula C11H13FINO2 and a molecular weight of 337.13 g/mol. Its IUPAC name is methyl 3-(4-fluoro-2-iodoanilino)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluoro-2-iodoanilino)butanoate
PubChem CID79768929
Molecular FormulaC11H13FINO2
Molecular Weight337.13 g/mol
Exact Mass337.00
IUPAC Namemethyl 3-(4-fluoro-2-iodoanilino)butanoate
SMILESCOC(=O)CC(C)Nc1ccc(F)cc1I
InChIInChI=1S/C11H13FINO2/c1-7(5-11(15)16-2)14-10-4-3-8(12)6-9(10)13/h3-4,6-7,14H,5H2,1-2H3
InChIKeyGBKOCSOTDBUDFY-UHFFFAOYSA-N
XLogP2.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-iodo-N-pentan-2-ylaniline
CID 79769228
methyl 3-(5-bromo-2-fluoroanilino)butanoate
CID 43555616
methyl 3-(2-chloro-4-methylanilino)butanoate
CID 43536831
methyl 3-(2-methoxy-5-methylanilino)butanoate
CID 43536710
methyl 3-(4-methoxy-2-methylanilino)butanoate
CID 62873162
3-(4-fluoro-2-methylanilino)butanoic acid
CID 43536774
methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate
CID 115911092
methyl 3-(2-chloro-4-cyanoanilino)butanoate
CID 107807819
3-(4-fluoro-2-iodoanilino)-2-methylbutan-2-ol
CID 79768647
3-(4-fluoro-2-methylanilino)butanamide
CID 115925836
1-[(2R)-1-cyanopropan-2-yl]-3-(4-fluoro-2-iodophenyl)urea
CID 99715614
1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea
CID 86816687

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluoro-2-iodoanilino)butanoate?
The IUPAC name of methyl 3-(4-fluoro-2-iodoanilino)butanoate (CID 79768929) is methyl 3-(4-fluoro-2-iodoanilino)butanoate.
What is the SMILES notation for methyl 3-(4-fluoro-2-iodoanilino)butanoate?
The canonical SMILES for methyl 3-(4-fluoro-2-iodoanilino)butanoate is COC(=O)CC(C)Nc1ccc(F)cc1I.
What is the InChIKey of methyl 3-(4-fluoro-2-iodoanilino)butanoate?
The InChIKey is GBKOCSOTDBUDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FINO2/c1-7(5-11(15)16-2)14-10-4-3-8(12)6-9(10)13/h3-4,6-7,14H,5H2,1-2H3.
What are the key properties of methyl 3-(4-fluoro-2-iodoanilino)butanoate?
methyl 3-(4-fluoro-2-iodoanilino)butanoate has a molecular weight of 337.13 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluoro-2-iodoanilino)butanoate is sourced from PubChem (CID 79768929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).