2-(diethylamino)-2-ethyl-1-(2,3,4-trifluorophenyl)butan-1-one

C16H22F3NO — CID 79059380

IUPAC2-(diethylamino)-2-ethyl-1-(2,3,4-trifluorophenyl)butan-1-one
SMILESCCN(CC)C(CC)(CC)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H22F3NO/c1-5-16(6-2,20(7-3)8-4)15(21)11-9-10-12(17)14(19)13(11)18/h9-10H,5-8H2,1-4H3
InChIKeyYEQWBUYRTOMHBH-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.19
Rot. Bonds7

About 2-(diethylamino)-2-ethyl-1-(2,3,4-trifluorophenyl)butan-1-one

2-(diethylamino)-2-ethyl-1-(2,3,4-trifluorophenyl)butan-1-one (PubChem CID 79059380) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-(diethylamino)-2-ethyl-1-(2,3,4-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name2-(diethylamino)-2-ethyl-1-(2,3,4-trifluorophenyl)butan-1-one
PubChem CID79059380
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name2-(diethylamino)-2-ethyl-1-(2,3,4-trifluorophenyl)butan-1-one
SMILESCCN(CC)C(CC)(CC)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H22F3NO/c1-5-16(6-2,20(7-3)8-4)15(21)11-9-10-12(17)14(19)13(11)18/h9-10H,5-8H2,1-4H3
InChIKeyYEQWBUYRTOMHBH-UHFFFAOYSA-N
XLogP4.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-5-fluorophenyl)-2-(diethylamino)-2-ethylbutan-1-one
CID 105394304
1-(4-chlorophenyl)-2-(diethylamino)-2-ethylbutan-1-one
CID 79062686
2-amino-3,3,3-trifluoro-2-methyl-1-(2,3,4-trifluorophenyl)propan-1-one
CID 116593081
N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide
CID 114304552
N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide
CID 79017496
N-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide
CID 114303732
N-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide
CID 108574424
N,2,3,4-tetrafluorobenzamide
CID 91055455
1-(3,4-dichlorophenyl)-2-(diethylamino)-2-ethylbutan-1-one
CID 79061193
2-(diethylamino)-2-methyl-1-(2,3,4-trifluorophenyl)butan-1-ol
CID 79063813
3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
CID 116581171
(Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one
CID 103447577

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-2-ethyl-1-(2,3,4-trifluorophenyl)butan-1-one?
The IUPAC name of 2-(diethylamino)-2-ethyl-1-(2,3,4-trifluorophenyl)butan-1-one (CID 79059380) is 2-(diethylamino)-2-ethyl-1-(2,3,4-trifluorophenyl)butan-1-one.
What is the SMILES notation for 2-(diethylamino)-2-ethyl-1-(2,3,4-trifluorophenyl)butan-1-one?
The canonical SMILES for 2-(diethylamino)-2-ethyl-1-(2,3,4-trifluorophenyl)butan-1-one is CCN(CC)C(CC)(CC)C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-(diethylamino)-2-ethyl-1-(2,3,4-trifluorophenyl)butan-1-one?
The InChIKey is YEQWBUYRTOMHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-5-16(6-2,20(7-3)8-4)15(21)11-9-10-12(17)14(19)13(11)18/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-(diethylamino)-2-ethyl-1-(2,3,4-trifluorophenyl)butan-1-one?
2-(diethylamino)-2-ethyl-1-(2,3,4-trifluorophenyl)butan-1-one has a molecular weight of 301.35 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-2-ethyl-1-(2,3,4-trifluorophenyl)butan-1-one is sourced from PubChem (CID 79059380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).