5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one

C17H25BrFNO — CID 116578422

IUPAC5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one
SMILESCC(C)(C)C(CCN)CCC(=O)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C17H25BrFNO/c1-17(2,3)13(6-7-20)4-5-16(21)10-12-8-14(18)11-15(19)9-12/h8-9,11,13H,4-7,10,20H2,1-3H3
InChIKeyACJSZAHFWSUERV-UHFFFAOYSA-N
MW358.30 g/mol
LogP4.49
Rot. Bonds7

About 5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one

5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one (PubChem CID 116578422) has the molecular formula C17H25BrFNO and a molecular weight of 358.30 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one
PubChem CID116578422
Molecular FormulaC17H25BrFNO
Molecular Weight358.30 g/mol
Exact Mass357.11
IUPAC Name5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one
SMILESCC(C)(C)C(CCN)CCC(=O)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C17H25BrFNO/c1-17(2,3)13(6-7-20)4-5-16(21)10-12-8-14(18)11-15(19)9-12/h8-9,11,13H,4-7,10,20H2,1-3H3
InChIKeyACJSZAHFWSUERV-UHFFFAOYSA-N
XLogP4.49
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-aminoethyl)-1-(3-fluorophenyl)-6,6-dimethylheptan-2-one
CID 116578361
8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one
CID 116551438
4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one
CID 116607811
7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one
CID 105411953
1-(3,5-difluorophenyl)-5-methylhexan-2-one
CID 62619889
1-(3-bromo-5-fluorophenyl)-3-methylsulfanylpropan-2-one
CID 79701369
1-(3-bromo-5-fluorophenyl)-3-(3,4-difluorophenyl)propan-2-one
CID 115786755
1-(3-bromo-5-fluorophenyl)-3-(4-chlorophenyl)propan-2-one
CID 79702459
1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one
CID 115786586
1-(3-bromo-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446397
1-(3,5-difluorophenyl)-5-methoxyhexan-2-one
CID 105412180
1-(3-bromo-5-fluorophenyl)-2,3-dimethylbutan-2-amine
CID 79702565

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one?
The IUPAC name of 5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one (CID 116578422) is 5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one.
What is the SMILES notation for 5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one?
The canonical SMILES for 5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one is CC(C)(C)C(CCN)CCC(=O)Cc1cc(F)cc(Br)c1.
What is the InChIKey of 5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one?
The InChIKey is ACJSZAHFWSUERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFNO/c1-17(2,3)13(6-7-20)4-5-16(21)10-12-8-14(18)11-15(19)9-12/h8-9,11,13H,4-7,10,20H2,1-3H3.
What are the key properties of 5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one?
5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one has a molecular weight of 358.30 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one is sourced from PubChem (CID 116578422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).