4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one

C14H19F2NO — CID 105411896

IUPAC4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one
SMILESCC(C)(C)NCCC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C14H19F2NO/c1-14(2,3)17-5-4-13(18)8-10-6-11(15)9-12(16)7-10/h6-7,9,17H,4-5,8H2,1-3H3
InChIKeyVBXREFVRRXWESI-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.85
Rot. Bonds5

About 4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one

4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one (PubChem CID 105411896) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one.

Molecular Properties

Compound Name4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one
PubChem CID105411896
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one
SMILESCC(C)(C)NCCC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C14H19F2NO/c1-14(2,3)17-5-4-13(18)8-10-6-11(15)9-12(16)7-10/h6-7,9,17H,4-5,8H2,1-3H3
InChIKeyVBXREFVRRXWESI-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one
CID 105411953
4-(tert-butylamino)-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 116557886
1-(3,5-difluorophenyl)-5-methylhex-5-en-2-one
CID 114473505
1-(3,5-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 105411897
1-(3,5-difluorophenyl)-5-methylhexan-2-one
CID 62619889
1-(3,5-difluorophenyl)butan-2-one
CID 61496651
1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one
CID 105405276
3-(tert-butylamino)-1-(3-fluoro-5-methylphenyl)propan-1-one
CID 116557876
1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one
CID 59128716
1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446142
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3,5-difluorophenyl)propan-2-one
CID 79827680
1-bromo-3-(3,5-difluorophenyl)propan-2-one
CID 53403276

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one?
The IUPAC name of 4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one (CID 105411896) is 4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one.
What is the SMILES notation for 4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one?
The canonical SMILES for 4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one is CC(C)(C)NCCC(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one?
The InChIKey is VBXREFVRRXWESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO/c1-14(2,3)17-5-4-13(18)8-10-6-11(15)9-12(16)7-10/h6-7,9,17H,4-5,8H2,1-3H3.
What are the key properties of 4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one?
4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one has a molecular weight of 255.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one is sourced from PubChem (CID 105411896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).