[2-(benzylamino)-3,3,3-trifluoropropyl] acetate

C12H14F3NO2 — CID 56601693

IUPAC[2-(benzylamino)-3,3,3-trifluoropropyl] acetate
SMILESCC(=O)OCC(NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-9(17)18-8-11(12(13,14)15)16-7-10-5-3-2-4-6-10/h2-6,11,16H,7-8H2,1H3
InChIKeyNWFUGKNUUAAJEX-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.27
Rot. Bonds5

About [2-(benzylamino)-3,3,3-trifluoropropyl] acetate

[2-(benzylamino)-3,3,3-trifluoropropyl] acetate (PubChem CID 56601693) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is [2-(benzylamino)-3,3,3-trifluoropropyl] acetate.

Molecular Properties

Compound Name[2-(benzylamino)-3,3,3-trifluoropropyl] acetate
PubChem CID56601693
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name[2-(benzylamino)-3,3,3-trifluoropropyl] acetate
SMILESCC(=O)OCC(NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-9(17)18-8-11(12(13,14)15)16-7-10-5-3-2-4-6-10/h2-6,11,16H,7-8H2,1H3
InChIKeyNWFUGKNUUAAJEX-UHFFFAOYSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-3,3,3-trifluoropropyl] acetate?
The IUPAC name of [2-(benzylamino)-3,3,3-trifluoropropyl] acetate (CID 56601693) is [2-(benzylamino)-3,3,3-trifluoropropyl] acetate.
What is the SMILES notation for [2-(benzylamino)-3,3,3-trifluoropropyl] acetate?
The canonical SMILES for [2-(benzylamino)-3,3,3-trifluoropropyl] acetate is CC(=O)OCC(NCc1ccccc1)C(F)(F)F.
What is the InChIKey of [2-(benzylamino)-3,3,3-trifluoropropyl] acetate?
The InChIKey is NWFUGKNUUAAJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-9(17)18-8-11(12(13,14)15)16-7-10-5-3-2-4-6-10/h2-6,11,16H,7-8H2,1H3.
What are the key properties of [2-(benzylamino)-3,3,3-trifluoropropyl] acetate?
[2-(benzylamino)-3,3,3-trifluoropropyl] acetate has a molecular weight of 261.24 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-3,3,3-trifluoropropyl] acetate is sourced from PubChem (CID 56601693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).