(3,5-difluorophenyl)methyl 3-(4-aminophenyl)propanoate

C16H15F2NO2 — CID 105407572

IUPAC(3,5-difluorophenyl)methyl 3-(4-aminophenyl)propanoate
SMILESNc1ccc(CCC(=O)OCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H15F2NO2/c17-13-7-12(8-14(18)9-13)10-21-16(20)6-3-11-1-4-15(19)5-2-11/h1-2,4-5,7-9H,3,6,10,19H2
InChIKeyZKWIVJJHGRWOJH-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.22
Rot. Bonds5

About (3,5-difluorophenyl)methyl 3-(4-aminophenyl)propanoate

(3,5-difluorophenyl)methyl 3-(4-aminophenyl)propanoate (PubChem CID 105407572) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is (3,5-difluorophenyl)methyl 3-(4-aminophenyl)propanoate.

Molecular Properties

Compound Name(3,5-difluorophenyl)methyl 3-(4-aminophenyl)propanoate
PubChem CID105407572
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(3,5-difluorophenyl)methyl 3-(4-aminophenyl)propanoate
SMILESNc1ccc(CCC(=O)OCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H15F2NO2/c17-13-7-12(8-14(18)9-13)10-21-16(20)6-3-11-1-4-15(19)5-2-11/h1-2,4-5,7-9H,3,6,10,19H2
InChIKeyZKWIVJJHGRWOJH-UHFFFAOYSA-N
XLogP3.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenyl)-1-(3,5-difluorophenyl)propan-1-one
CID 116605567
(4-fluorophenyl)methyl 3-(3-aminophenyl)propanoate
CID 80701666
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
ethyl 3-(3-amino-5-fluorophenyl)propanoate
CID 170909551
1-(4-aminophenyl)-3-(3,5-difluorophenyl)propan-2-one
CID 105411862
2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate
CID 61316404
(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
CID 61314877
cyclohexylmethyl 3-(4-aminophenyl)propanoate
CID 61314323
azane;benzyl 3-phenylpropanoate
CID 175136325
(6-methyl-2-pyridinyl)methyl 3-(4-aminophenyl)propanoate
CID 79260623
2-propoxyethyl 3-(4-aminophenyl)propanoate
CID 63687090
(3,5-difluorophenyl)methyl 5-aminopyridine-2-carboxylate
CID 105407614

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)methyl 3-(4-aminophenyl)propanoate?
The IUPAC name of (3,5-difluorophenyl)methyl 3-(4-aminophenyl)propanoate (CID 105407572) is (3,5-difluorophenyl)methyl 3-(4-aminophenyl)propanoate.
What is the SMILES notation for (3,5-difluorophenyl)methyl 3-(4-aminophenyl)propanoate?
The canonical SMILES for (3,5-difluorophenyl)methyl 3-(4-aminophenyl)propanoate is Nc1ccc(CCC(=O)OCc2cc(F)cc(F)c2)cc1.
What is the InChIKey of (3,5-difluorophenyl)methyl 3-(4-aminophenyl)propanoate?
The InChIKey is ZKWIVJJHGRWOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c17-13-7-12(8-14(18)9-13)10-21-16(20)6-3-11-1-4-15(19)5-2-11/h1-2,4-5,7-9H,3,6,10,19H2.
What are the key properties of (3,5-difluorophenyl)methyl 3-(4-aminophenyl)propanoate?
(3,5-difluorophenyl)methyl 3-(4-aminophenyl)propanoate has a molecular weight of 291.30 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)methyl 3-(4-aminophenyl)propanoate is sourced from PubChem (CID 105407572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).