2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone

C12H14F3NO — CID 116588949

IUPAC2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone
SMILESCC(C)(C)NCC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H14F3NO/c1-12(2,3)16-6-9(17)7-4-5-8(13)11(15)10(7)14/h4-5,16H,6H2,1-3H3
InChIKeyYRPUWIWPPNYQRC-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.67
Rot. Bonds3

About 2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone

2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone (PubChem CID 116588949) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone
PubChem CID116588949
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone
SMILESCC(C)(C)NCC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H14F3NO/c1-12(2,3)16-6-9(17)7-4-5-8(13)11(15)10(7)14/h4-5,16H,6H2,1-3H3
InChIKeyYRPUWIWPPNYQRC-UHFFFAOYSA-N
XLogP2.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
CID 116581171
methyl 2-[(2,3,4-trifluorobenzoyl)amino]acetate
CID 531421
4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
CID 116596674
2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749694
4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 106677471
3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749914
N-(3-bromo-2,2-dimethylpropyl)-2,3,4-trifluorobenzamide
CID 115364841
5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one
CID 115792229
2,3,4-trifluoro-N-(2-methylprop-2-enyl)benzamide
CID 91723454
4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 65092549
2-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 62964096
2-(2-fluorophenyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 55157525

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone?
The IUPAC name of 2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone (CID 116588949) is 2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone.
What is the SMILES notation for 2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone?
The canonical SMILES for 2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone is CC(C)(C)NCC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone?
The InChIKey is YRPUWIWPPNYQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-12(2,3)16-6-9(17)7-4-5-8(13)11(15)10(7)14/h4-5,16H,6H2,1-3H3.
What are the key properties of 2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone?
2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone has a molecular weight of 245.24 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(2,3,4-trifluorophenyl)ethanone is sourced from PubChem (CID 116588949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).