1-[di(propan-2-yl)amino]ethyl 2,2,2-trifluoroacetate

C10H18F3NO2 — CID 57007638

IUPAC1-[di(propan-2-yl)amino]ethyl 2,2,2-trifluoroacetate
SMILESCC(C)N(C(C)C)C(C)OC(=O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-6(2)14(7(3)4)8(5)16-9(15)10(11,12)13/h6-8H,1-5H3
InChIKeyAMTUBCWNNQPKHQ-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.56
Rot. Bonds4

About 1-[di(propan-2-yl)amino]ethyl 2,2,2-trifluoroacetate

1-[di(propan-2-yl)amino]ethyl 2,2,2-trifluoroacetate (PubChem CID 57007638) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-[di(propan-2-yl)amino]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[di(propan-2-yl)amino]ethyl 2,2,2-trifluoroacetate
PubChem CID57007638
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Name1-[di(propan-2-yl)amino]ethyl 2,2,2-trifluoroacetate
SMILESCC(C)N(C(C)C)C(C)OC(=O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-6(2)14(7(3)4)8(5)16-9(15)10(11,12)13/h6-8H,1-5H3
InChIKeyAMTUBCWNNQPKHQ-UHFFFAOYSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[di(propan-2-yl)amino]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-[di(propan-2-yl)amino]ethyl 2,2,2-trifluoroacetate (CID 57007638) is 1-[di(propan-2-yl)amino]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[di(propan-2-yl)amino]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-[di(propan-2-yl)amino]ethyl 2,2,2-trifluoroacetate is CC(C)N(C(C)C)C(C)OC(=O)C(F)(F)F.
What is the InChIKey of 1-[di(propan-2-yl)amino]ethyl 2,2,2-trifluoroacetate?
The InChIKey is AMTUBCWNNQPKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-6(2)14(7(3)4)8(5)16-9(15)10(11,12)13/h6-8H,1-5H3.
What are the key properties of 1-[di(propan-2-yl)amino]ethyl 2,2,2-trifluoroacetate?
1-[di(propan-2-yl)amino]ethyl 2,2,2-trifluoroacetate has a molecular weight of 241.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[di(propan-2-yl)amino]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 57007638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).