4-(diethylamino)-1,1,1-trifluorobutan-2-one

C8H14F3NO — CID 2782516

IUPAC4-(diethylamino)-1,1,1-trifluorobutan-2-one
SMILESCCN(CC)CCC(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO/c1-3-12(4-2)6-5-7(13)8(9,10)11/h3-6H2,1-2H3
InChIKeySQROAMVMBJZAKH-UHFFFAOYSA-N
MW197.20 g/mol
LogP1.85
Rot. Bonds5

About 4-(diethylamino)-1,1,1-trifluorobutan-2-one

4-(diethylamino)-1,1,1-trifluorobutan-2-one (PubChem CID 2782516) has the molecular formula C8H14F3NO and a molecular weight of 197.20 g/mol. Its IUPAC name is 4-(diethylamino)-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name4-(diethylamino)-1,1,1-trifluorobutan-2-one
PubChem CID2782516
Molecular FormulaC8H14F3NO
Molecular Weight197.20 g/mol
Exact Mass197.10
IUPAC Name4-(diethylamino)-1,1,1-trifluorobutan-2-one
SMILESCCN(CC)CCC(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO/c1-3-12(4-2)6-5-7(13)8(9,10)11/h3-6H2,1-2H3
InChIKeySQROAMVMBJZAKH-UHFFFAOYSA-N
XLogP1.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-1,1,1-trifluorobutan-2-one?
The IUPAC name of 4-(diethylamino)-1,1,1-trifluorobutan-2-one (CID 2782516) is 4-(diethylamino)-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 4-(diethylamino)-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 4-(diethylamino)-1,1,1-trifluorobutan-2-one is CCN(CC)CCC(=O)C(F)(F)F.
What is the InChIKey of 4-(diethylamino)-1,1,1-trifluorobutan-2-one?
The InChIKey is SQROAMVMBJZAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO/c1-3-12(4-2)6-5-7(13)8(9,10)11/h3-6H2,1-2H3.
What are the key properties of 4-(diethylamino)-1,1,1-trifluorobutan-2-one?
4-(diethylamino)-1,1,1-trifluorobutan-2-one has a molecular weight of 197.20 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 2782516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).