1-(dimethylamino)propyl 2,2,2-trifluoroacetate

C7H12F3NO2 — CID 57199586

IUPAC1-(dimethylamino)propyl 2,2,2-trifluoroacetate
SMILESCCC(OC(=O)C(F)(F)F)N(C)C
InChIInChI=1S/C7H12F3NO2/c1-4-5(11(2)3)13-6(12)7(8,9)10/h5H,4H2,1-3H3
InChIKeyBPRLLIOSVYZZCU-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.39
Rot. Bonds3

About 1-(dimethylamino)propyl 2,2,2-trifluoroacetate

1-(dimethylamino)propyl 2,2,2-trifluoroacetate (PubChem CID 57199586) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 1-(dimethylamino)propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(dimethylamino)propyl 2,2,2-trifluoroacetate
PubChem CID57199586
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name1-(dimethylamino)propyl 2,2,2-trifluoroacetate
SMILESCCC(OC(=O)C(F)(F)F)N(C)C
InChIInChI=1S/C7H12F3NO2/c1-4-5(11(2)3)13-6(12)7(8,9)10/h5H,4H2,1-3H3
InChIKeyBPRLLIOSVYZZCU-UHFFFAOYSA-N
XLogP1.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.39
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-(dimethylamino)propyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-(dimethylamino)propyl 2,2,2-trifluoroacetate (CID 57199586) is 1-(dimethylamino)propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(dimethylamino)propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-(dimethylamino)propyl 2,2,2-trifluoroacetate is CCC(OC(=O)C(F)(F)F)N(C)C.
What is the InChIKey of 1-(dimethylamino)propyl 2,2,2-trifluoroacetate?
The InChIKey is BPRLLIOSVYZZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-4-5(11(2)3)13-6(12)7(8,9)10/h5H,4H2,1-3H3.
What are the key properties of 1-(dimethylamino)propyl 2,2,2-trifluoroacetate?
1-(dimethylamino)propyl 2,2,2-trifluoroacetate has a molecular weight of 199.17 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)propyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 57199586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).