3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate

C12H14F3NO3 — CID 64565534

IUPAC3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate
SMILESNc1cccc(OCCC(=O)OCCC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)5-7-19-11(17)4-6-18-10-3-1-2-9(16)8-10/h1-3,8H,4-7,16H2
InChIKeySRQBUJGJYOPVHC-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.53
Rot. Bonds6

About 3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate

3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate (PubChem CID 64565534) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate
PubChem CID64565534
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate
SMILESNc1cccc(OCCC(=O)OCCC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)5-7-19-11(17)4-6-18-10-3-1-2-9(16)8-10/h1-3,8H,4-7,16H2
InChIKeySRQBUJGJYOPVHC-UHFFFAOYSA-N
XLogP2.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.53
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

2-fluoroethyl 3-(3-aminophenoxy)propanoate
CID 80694480
2-hydroxyethyl 3-(3-aminophenoxy)propanoate
CID 55136295
cyclopropylmethyl 3-(3-aminophenoxy)propanoate
CID 61309800
3-ethoxypropyl 3-(3-aminophenoxy)propanoate
CID 65181006
2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate
CID 106448500
2-methylbutyl 3-(3-aminophenoxy)propanoate
CID 62103864
(5-ethylthiophen-2-yl)methyl 3-(3-aminophenoxy)propanoate
CID 61316761
2-pyridin-2-ylethyl 3-(3-aminophenoxy)propanoate
CID 61315045
[2-(ethylamino)-2-oxoethyl] 3-(3-aminophenoxy)propanoate
CID 61315233
pyridin-3-ylmethyl 3-(3-aminophenoxy)propanoate
CID 61315802
(3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate
CID 54979087
[2-(2-methylpropylamino)-2-oxoethyl] 3-(3-aminophenoxy)propanoate
CID 61315041

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate?
The IUPAC name of 3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate (CID 64565534) is 3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate.
What is the SMILES notation for 3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate?
The canonical SMILES for 3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate is Nc1cccc(OCCC(=O)OCCC(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate?
The InChIKey is SRQBUJGJYOPVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c13-12(14,15)5-7-19-11(17)4-6-18-10-3-1-2-9(16)8-10/h1-3,8H,4-7,16H2.
What are the key properties of 3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate?
3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate has a molecular weight of 277.24 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate is sourced from PubChem (CID 64565534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).