methyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate

C13H14ClF2NO2 — CID 89052200

IUPACmethyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate
SMILESCOC(=O)CC(c1ccc(Cl)c(N)c1)C1CC1(F)F
InChIInChI=1S/C13H14ClF2NO2/c1-19-12(18)5-8(9-6-13(9,15)16)7-2-3-10(14)11(17)4-7/h2-4,8-9H,5-6,17H2,1H3
InChIKeyOEFYIHGRSAZNAD-UHFFFAOYSA-N
MW289.71 g/mol
LogP3.22
Rot. Bonds4

About methyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate

methyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate (PubChem CID 89052200) has the molecular formula C13H14ClF2NO2 and a molecular weight of 289.71 g/mol. Its IUPAC name is methyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate
PubChem CID89052200
Molecular FormulaC13H14ClF2NO2
Molecular Weight289.71 g/mol
Exact Mass289.07
IUPAC Namemethyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate
SMILESCOC(=O)CC(c1ccc(Cl)c(N)c1)C1CC1(F)F
InChIInChI=1S/C13H14ClF2NO2/c1-19-12(18)5-8(9-6-13(9,15)16)7-2-3-10(14)11(17)4-7/h2-4,8-9H,5-6,17H2,1H3
InChIKeyOEFYIHGRSAZNAD-UHFFFAOYSA-N
XLogP3.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate?
The IUPAC name of methyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate (CID 89052200) is methyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate.
What is the SMILES notation for methyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate?
The canonical SMILES for methyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate is COC(=O)CC(c1ccc(Cl)c(N)c1)C1CC1(F)F.
What is the InChIKey of methyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate?
The InChIKey is OEFYIHGRSAZNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO2/c1-19-12(18)5-8(9-6-13(9,15)16)7-2-3-10(14)11(17)4-7/h2-4,8-9H,5-6,17H2,1H3.
What are the key properties of methyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate?
methyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate has a molecular weight of 289.71 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate is sourced from PubChem (CID 89052200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).