2-(dimethylamino)ethyl 2-(fluoromethyl)-2,4,4-trimethylpentanoate

C13H26FNO2 — CID 144938123

IUPAC2-(dimethylamino)ethyl 2-(fluoromethyl)-2,4,4-trimethylpentanoate
SMILESCN(C)CCOC(=O)C(C)(CF)CC(C)(C)C
InChIInChI=1S/C13H26FNO2/c1-12(2,3)9-13(4,10-14)11(16)17-8-7-15(5)6/h7-10H2,1-6H3
InChIKeyCIWQLVTVDMZWQZ-UHFFFAOYSA-N
MW247.35 g/mol
LogP2.50
Rot. Bonds6

About 2-(dimethylamino)ethyl 2-(fluoromethyl)-2,4,4-trimethylpentanoate

2-(dimethylamino)ethyl 2-(fluoromethyl)-2,4,4-trimethylpentanoate (PubChem CID 144938123) has the molecular formula C13H26FNO2 and a molecular weight of 247.35 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-(fluoromethyl)-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-(fluoromethyl)-2,4,4-trimethylpentanoate
PubChem CID144938123
Molecular FormulaC13H26FNO2
Molecular Weight247.35 g/mol
Exact Mass247.19
IUPAC Name2-(dimethylamino)ethyl 2-(fluoromethyl)-2,4,4-trimethylpentanoate
SMILESCN(C)CCOC(=O)C(C)(CF)CC(C)(C)C
InChIInChI=1S/C13H26FNO2/c1-12(2,3)9-13(4,10-14)11(16)17-8-7-15(5)6/h7-10H2,1-6H3
InChIKeyCIWQLVTVDMZWQZ-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-(fluoromethyl)-2,4,4-trimethylpentanoate?
The IUPAC name of 2-(dimethylamino)ethyl 2-(fluoromethyl)-2,4,4-trimethylpentanoate (CID 144938123) is 2-(dimethylamino)ethyl 2-(fluoromethyl)-2,4,4-trimethylpentanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-(fluoromethyl)-2,4,4-trimethylpentanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-(fluoromethyl)-2,4,4-trimethylpentanoate is CN(C)CCOC(=O)C(C)(CF)CC(C)(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 2-(fluoromethyl)-2,4,4-trimethylpentanoate?
The InChIKey is CIWQLVTVDMZWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26FNO2/c1-12(2,3)9-13(4,10-14)11(16)17-8-7-15(5)6/h7-10H2,1-6H3.
What are the key properties of 2-(dimethylamino)ethyl 2-(fluoromethyl)-2,4,4-trimethylpentanoate?
2-(dimethylamino)ethyl 2-(fluoromethyl)-2,4,4-trimethylpentanoate has a molecular weight of 247.35 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-(fluoromethyl)-2,4,4-trimethylpentanoate is sourced from PubChem (CID 144938123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).