(3,4-difluorophenyl) 3-aminopropanoate

C9H9F2NO2 — CID 82112405

IUPAC(3,4-difluorophenyl) 3-aminopropanoate
SMILESNCCC(=O)Oc1ccc(F)c(F)c1
InChIInChI=1S/C9H9F2NO2/c10-7-2-1-6(5-8(7)11)14-9(13)3-4-12/h1-2,5H,3-4,12H2
InChIKeyBWAZLUPWYKEBOC-UHFFFAOYSA-N
MW201.17 g/mol
LogP1.22
Rot. Bonds3

About (3,4-difluorophenyl) 3-aminopropanoate

(3,4-difluorophenyl) 3-aminopropanoate (PubChem CID 82112405) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is (3,4-difluorophenyl) 3-aminopropanoate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 3-aminopropanoate
PubChem CID82112405
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name(3,4-difluorophenyl) 3-aminopropanoate
SMILESNCCC(=O)Oc1ccc(F)c(F)c1
InChIInChI=1S/C9H9F2NO2/c10-7-2-1-6(5-8(7)11)14-9(13)3-4-12/h1-2,5H,3-4,12H2
InChIKeyBWAZLUPWYKEBOC-UHFFFAOYSA-N
XLogP1.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(3,4-difluorophenyl) propanedioate
CID 90195185
naphthalen-2-yl 3-aminopropanoate
CID 82113672
(3-methylphenyl) 3-aminopropanoate
CID 82111471
(3-methoxyphenyl) 3-aminopropanoate
CID 94254189
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
(4-phenoxyphenyl) 3-aminopropanoate
CID 94272044
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
(3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate
CID 8751820
(Z)-2-(3,4-difluorophenoxy)but-2-enoic acid
CID 90001858
bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate
CID 118593253
(3,4-difluorophenyl) 2,6-dichlorobenzoate
CID 54207738
2-[(3,4-difluorophenoxy)carbonylamino]acetic acid
CID 82289036

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 3-aminopropanoate?
The IUPAC name of (3,4-difluorophenyl) 3-aminopropanoate (CID 82112405) is (3,4-difluorophenyl) 3-aminopropanoate.
What is the SMILES notation for (3,4-difluorophenyl) 3-aminopropanoate?
The canonical SMILES for (3,4-difluorophenyl) 3-aminopropanoate is NCCC(=O)Oc1ccc(F)c(F)c1.
What is the InChIKey of (3,4-difluorophenyl) 3-aminopropanoate?
The InChIKey is BWAZLUPWYKEBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2/c10-7-2-1-6(5-8(7)11)14-9(13)3-4-12/h1-2,5H,3-4,12H2.
What are the key properties of (3,4-difluorophenyl) 3-aminopropanoate?
(3,4-difluorophenyl) 3-aminopropanoate has a molecular weight of 201.17 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 3-aminopropanoate is sourced from PubChem (CID 82112405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).