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

C13H17F2NO — CID 116588965

IUPAC1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one
SMILESCC(C)(C)NCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO/c1-13(2,3)16-8-10(17)6-9-4-5-11(14)12(15)7-9/h4-5,7,16H,6,8H2,1-3H3
InChIKeyLTOVXERRPJEYPG-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.46
Rot. Bonds4

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

1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one (PubChem CID 116588965) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one
PubChem CID116588965
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one
SMILESCC(C)(C)NCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO/c1-13(2,3)16-8-10(17)6-9-4-5-11(14)12(15)7-9/h4-5,7,16H,6,8H2,1-3H3
InChIKeyLTOVXERRPJEYPG-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluorophenyl)-3-(4-methylphenyl)propan-2-one
CID 82920094
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481
2-(tert-butylamino)-N-[1-(3,4-difluorophenyl)ethyl]acetamide
CID 47839633
7-amino-1-(3,4-difluorophenyl)-5-methylheptan-2-one
CID 116581720
7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one
CID 58144291
N-(1-chloro-2-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide
CID 114303730
1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558289
1-(3,4-difluorophenyl)-6-methylheptan-2-one
CID 115795494
1-(3,4-difluorophenyl)hept-5-yn-2-one
CID 115801681
2-(3,4-difluorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 106353084
1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146757
[2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium
CID 164954763

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one?
The IUPAC name of 1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one (CID 116588965) is 1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one.
What is the SMILES notation for 1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one?
The canonical SMILES for 1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one is CC(C)(C)NCC(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one?
The InChIKey is LTOVXERRPJEYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-13(2,3)16-8-10(17)6-9-4-5-11(14)12(15)7-9/h4-5,7,16H,6,8H2,1-3H3.
What are the key properties of 1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one?
1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one has a molecular weight of 241.28 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one is sourced from PubChem (CID 116588965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).