2,2-difluoroethyl 3-(2-aminophenoxy)propanoate

C11H13F2NO3 — CID 61321548

IUPAC2,2-difluoroethyl 3-(2-aminophenoxy)propanoate
SMILESNc1ccccc1OCCC(=O)OCC(F)F
InChIInChI=1S/C11H13F2NO3/c12-10(13)7-17-11(15)5-6-16-9-4-2-1-3-8(9)14/h1-4,10H,5-7,14H2
InChIKeyCQNLACYIUAQZCS-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.85
Rot. Bonds6

About 2,2-difluoroethyl 3-(2-aminophenoxy)propanoate

2,2-difluoroethyl 3-(2-aminophenoxy)propanoate (PubChem CID 61321548) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 2,2-difluoroethyl 3-(2-aminophenoxy)propanoate.

Molecular Properties

Compound Name2,2-difluoroethyl 3-(2-aminophenoxy)propanoate
PubChem CID61321548
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name2,2-difluoroethyl 3-(2-aminophenoxy)propanoate
SMILESNc1ccccc1OCCC(=O)OCC(F)F
InChIInChI=1S/C11H13F2NO3/c12-10(13)7-17-11(15)5-6-16-9-4-2-1-3-8(9)14/h1-4,10H,5-7,14H2
InChIKeyCQNLACYIUAQZCS-UHFFFAOYSA-N
XLogP1.85
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate
CID 61314280
2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate
CID 106705762
(2-fluorophenyl)methyl 3-(2-aminophenoxy)propanoate
CID 61316164
3-(2-aminophenoxy)propanamide
CID 39869131
methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate
CID 61314466
2-(3,3-difluoropropoxy)aniline
CID 84660949
(2-bromophenyl)methyl 3-(2-aminophenoxy)propanoate
CID 61321553
cyclopentyl 3-(2-aminophenoxy)propanoate
CID 61310999
[1-(dimethylamino)-1-oxopropan-2-yl] 3-(2-aminophenoxy)propanoate
CID 61316741
2-pyridin-2-ylethyl 3-(2-aminophenoxy)propanoate
CID 61314652
cyclopropylmethoxymethyl 3-(2-aminophenoxy)propanoate
CID 106930461
[2-(butan-2-ylamino)-2-oxoethyl] 3-(2-aminophenoxy)propanoate
CID 61314279

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 3-(2-aminophenoxy)propanoate?
The IUPAC name of 2,2-difluoroethyl 3-(2-aminophenoxy)propanoate (CID 61321548) is 2,2-difluoroethyl 3-(2-aminophenoxy)propanoate.
What is the SMILES notation for 2,2-difluoroethyl 3-(2-aminophenoxy)propanoate?
The canonical SMILES for 2,2-difluoroethyl 3-(2-aminophenoxy)propanoate is Nc1ccccc1OCCC(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl 3-(2-aminophenoxy)propanoate?
The InChIKey is CQNLACYIUAQZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c12-10(13)7-17-11(15)5-6-16-9-4-2-1-3-8(9)14/h1-4,10H,5-7,14H2.
What are the key properties of 2,2-difluoroethyl 3-(2-aminophenoxy)propanoate?
2,2-difluoroethyl 3-(2-aminophenoxy)propanoate has a molecular weight of 245.22 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 3-(2-aminophenoxy)propanoate is sourced from PubChem (CID 61321548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).