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

C16H15FINO2 — CID 79759348

IUPACmethyl 3-(4-fluoro-2-iodoanilino)-2-phenylpropanoate
SMILESCOC(=O)C(CNc1ccc(F)cc1I)c1ccccc1
InChIInChI=1S/C16H15FINO2/c1-21-16(20)13(11-5-3-2-4-6-11)10-19-15-8-7-12(17)9-14(15)18/h2-9,13,19H,10H2,1H3
InChIKeyJLOKKNZNYPXHIE-UHFFFAOYSA-N
MW399.20 g/mol
LogP3.80
Rot. Bonds5

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

methyl 3-(4-fluoro-2-iodoanilino)-2-phenylpropanoate (PubChem CID 79759348) has the molecular formula C16H15FINO2 and a molecular weight of 399.20 g/mol. Its IUPAC name is methyl 3-(4-fluoro-2-iodoanilino)-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluoro-2-iodoanilino)-2-phenylpropanoate
PubChem CID79759348
Molecular FormulaC16H15FINO2
Molecular Weight399.20 g/mol
Exact Mass399.01
IUPAC Namemethyl 3-(4-fluoro-2-iodoanilino)-2-phenylpropanoate
SMILESCOC(=O)C(CNc1ccc(F)cc1I)c1ccccc1
InChIInChI=1S/C16H15FINO2/c1-21-16(20)13(11-5-3-2-4-6-11)10-19-15-8-7-12(17)9-14(15)18/h2-9,13,19H,10H2,1H3
InChIKeyJLOKKNZNYPXHIE-UHFFFAOYSA-N
XLogP3.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.20
LogP ≤ 53.80
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

methyl 3-(4-chloro-2-fluoroanilino)-2-phenylpropanoate
CID 64561132
methyl 3-(5-chloro-2-fluoroanilino)-2-phenylpropanoate
CID 64566464
methyl 3-(2,6-difluoroanilino)-2-phenylpropanoate
CID 64565029
3-amino-N-(4-fluoro-2-iodophenyl)-2-phenylpropanamide
CID 79766780
2-(4-fluoro-2-iodoanilino)-1-(3-methoxyphenyl)ethanol
CID 81134030
methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate
CID 64567093
methyl 3-(4-methylanilino)-2-phenylpropanoate
CID 64567482
2-(4-fluoro-2-iodoanilino)acetic acid
CID 79769086
methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate
CID 64565618
N'-(4-fluoro-2-iodophenyl)-2-methylpropane-1,3-diamine
CID 126985657
methyl 3-(3-chloroanilino)-2-phenylpropanoate
CID 64565623
3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid
CID 114144734

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluoro-2-iodoanilino)-2-phenylpropanoate?
The IUPAC name of methyl 3-(4-fluoro-2-iodoanilino)-2-phenylpropanoate (CID 79759348) is methyl 3-(4-fluoro-2-iodoanilino)-2-phenylpropanoate.
What is the SMILES notation for methyl 3-(4-fluoro-2-iodoanilino)-2-phenylpropanoate?
The canonical SMILES for methyl 3-(4-fluoro-2-iodoanilino)-2-phenylpropanoate is COC(=O)C(CNc1ccc(F)cc1I)c1ccccc1.
What is the InChIKey of methyl 3-(4-fluoro-2-iodoanilino)-2-phenylpropanoate?
The InChIKey is JLOKKNZNYPXHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FINO2/c1-21-16(20)13(11-5-3-2-4-6-11)10-19-15-8-7-12(17)9-14(15)18/h2-9,13,19H,10H2,1H3.
What are the key properties of methyl 3-(4-fluoro-2-iodoanilino)-2-phenylpropanoate?
methyl 3-(4-fluoro-2-iodoanilino)-2-phenylpropanoate has a molecular weight of 399.20 g/mol, XLogP of 3.80, 5 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)-2-phenylpropanoate is sourced from PubChem (CID 79759348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).