1,1,1,3,3-pentafluorobutan-2-yl 2-(diethylamino)acetate

C10H16F5NO2 — CID 118029371

IUPAC1,1,1,3,3-pentafluorobutan-2-yl 2-(diethylamino)acetate
SMILESCCN(CC)CC(=O)OC(C(C)(F)F)C(F)(F)F
InChIInChI=1S/C10H16F5NO2/c1-4-16(5-2)6-7(17)18-8(9(3,11)12)10(13,14)15/h8H,4-6H2,1-3H3
InChIKeyCGHQUMQLKOGQGL-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.46
Rot. Bonds6

About 1,1,1,3,3-pentafluorobutan-2-yl 2-(diethylamino)acetate

1,1,1,3,3-pentafluorobutan-2-yl 2-(diethylamino)acetate (PubChem CID 118029371) has the molecular formula C10H16F5NO2 and a molecular weight of 277.23 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluorobutan-2-yl 2-(diethylamino)acetate.

Molecular Properties

Compound Name1,1,1,3,3-pentafluorobutan-2-yl 2-(diethylamino)acetate
PubChem CID118029371
Molecular FormulaC10H16F5NO2
Molecular Weight277.23 g/mol
Exact Mass277.11
IUPAC Name1,1,1,3,3-pentafluorobutan-2-yl 2-(diethylamino)acetate
SMILESCCN(CC)CC(=O)OC(C(C)(F)F)C(F)(F)F
InChIInChI=1S/C10H16F5NO2/c1-4-16(5-2)6-7(17)18-8(9(3,11)12)10(13,14)15/h8H,4-6H2,1-3H3
InChIKeyCGHQUMQLKOGQGL-UHFFFAOYSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluorobutan-2-yl 2-(diethylamino)acetate?
The IUPAC name of 1,1,1,3,3-pentafluorobutan-2-yl 2-(diethylamino)acetate (CID 118029371) is 1,1,1,3,3-pentafluorobutan-2-yl 2-(diethylamino)acetate.
What is the SMILES notation for 1,1,1,3,3-pentafluorobutan-2-yl 2-(diethylamino)acetate?
The canonical SMILES for 1,1,1,3,3-pentafluorobutan-2-yl 2-(diethylamino)acetate is CCN(CC)CC(=O)OC(C(C)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3-pentafluorobutan-2-yl 2-(diethylamino)acetate?
The InChIKey is CGHQUMQLKOGQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F5NO2/c1-4-16(5-2)6-7(17)18-8(9(3,11)12)10(13,14)15/h8H,4-6H2,1-3H3.
What are the key properties of 1,1,1,3,3-pentafluorobutan-2-yl 2-(diethylamino)acetate?
1,1,1,3,3-pentafluorobutan-2-yl 2-(diethylamino)acetate has a molecular weight of 277.23 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluorobutan-2-yl 2-(diethylamino)acetate is sourced from PubChem (CID 118029371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).