3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one

C13H17F2NO — CID 116557890

IUPAC3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one
SMILESCC(C)(C)NCCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO/c1-13(2,3)16-7-6-12(17)10-5-4-9(14)8-11(10)15/h4-5,8,16H,6-7H2,1-3H3
InChIKeyMGIPMRNONZPRDL-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.93
Rot. Bonds4

About 3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one

3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one (PubChem CID 116557890) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one
PubChem CID116557890
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one
SMILESCC(C)(C)NCCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO/c1-13(2,3)16-7-6-12(17)10-5-4-9(14)8-11(10)15/h4-5,8,16H,6-7H2,1-3H3
InChIKeyMGIPMRNONZPRDL-UHFFFAOYSA-N
XLogP2.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrochloride
CID 119524438
1-(2,4-difluorophenyl)dodecan-1-one
CID 65448734
3-(tert-butylamino)-1-(3-fluoro-5-methylphenyl)propan-1-one
CID 116557876
1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one
CID 55262244
1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione
CID 63319815
1-(2,5-difluorophenyl)-3-(methylamino)propan-1-one
CID 82112284
1-(2,4-difluorophenyl)-2-(ethylamino)ethanone
CID 82282170
4-(2,4-difluorophenyl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride
CID 119433396
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
1-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)propan-1-one
CID 24726367
N-[2-(2,4-difluorophenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64646246
1-(2,4-difluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726641

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one?
The IUPAC name of 3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one (CID 116557890) is 3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one?
The canonical SMILES for 3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one is CC(C)(C)NCCC(=O)c1ccc(F)cc1F.
What is the InChIKey of 3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one?
The InChIKey is MGIPMRNONZPRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-13(2,3)16-7-6-12(17)10-5-4-9(14)8-11(10)15/h4-5,8,16H,6-7H2,1-3H3.
What are the key properties of 3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one?
3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one has a molecular weight of 241.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 116557890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).