methyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate

C16H16FNO2 — CID 154536578

IUPACmethyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate
SMILESCOC(=O)C(Cc1cccc(N)c1)c1ccccc1F
InChIInChI=1S/C16H16FNO2/c1-20-16(19)14(13-7-2-3-8-15(13)17)10-11-5-4-6-12(18)9-11/h2-9,14H,10,18H2,1H3
InChIKeyLBPJNPPCPBDFTH-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.91
Rot. Bonds4

About methyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate

methyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate (PubChem CID 154536578) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate
PubChem CID154536578
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Namemethyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate
SMILESCOC(=O)C(Cc1cccc(N)c1)c1ccccc1F
InChIInChI=1S/C16H16FNO2/c1-20-16(19)14(13-7-2-3-8-15(13)17)10-11-5-4-6-12(18)9-11/h2-9,14H,10,18H2,1H3
InChIKeyLBPJNPPCPBDFTH-UHFFFAOYSA-N
XLogP2.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Aminohydratropic acid
CID 43026
2-(4-Aminophenyl)butanoic acid
CID 34655
p-Aminophenylacetic acid ethyl ester
CID 225219
n-Butyl 4-aminophenylacetate
CID 12238924
2-[3-Fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid
CID 73055092
2-(4-Aminophenyl)-2-phenylacetic acid
CID 346835
3-(4-Aminophenyl)-2-phenylpropanoic acid
CID 233258
Methyl 2-(4-aminophenyl)propionate
CID 3016109
Methyl 3-aminophenylacetate
CID 13054266
Dimethyl 2-(4-aminophenyl)malonate
CID 3814506
Ethyl 3-(3-Aminophenyl)propionate
CID 82314
Methyl 2-(4-aminophenyl)-2-methylpropanoate
CID 584407

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate?
The IUPAC name of methyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate (CID 154536578) is methyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate is COC(=O)C(Cc1cccc(N)c1)c1ccccc1F.
What is the InChIKey of methyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate?
The InChIKey is LBPJNPPCPBDFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-20-16(19)14(13-7-2-3-8-15(13)17)10-11-5-4-6-12(18)9-11/h2-9,14H,10,18H2,1H3.
What are the key properties of methyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate?
methyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate has a molecular weight of 273.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate is sourced from PubChem (CID 154536578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).