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

C17H26FNO — CID 116578361

IUPAC5-(2-aminoethyl)-1-(3-fluorophenyl)-6,6-dimethylheptan-2-one
SMILESCC(C)(C)C(CCN)CCC(=O)Cc1cccc(F)c1
InChIInChI=1S/C17H26FNO/c1-17(2,3)14(9-10-19)7-8-16(20)12-13-5-4-6-15(18)11-13/h4-6,11,14H,7-10,12,19H2,1-3H3
InChIKeyKYQSOGQEJJJNSS-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.73
Rot. Bonds7

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

5-(2-aminoethyl)-1-(3-fluorophenyl)-6,6-dimethylheptan-2-one (PubChem CID 116578361) has the molecular formula C17H26FNO and a molecular weight of 279.40 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-(3-fluorophenyl)-6,6-dimethylheptan-2-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-(3-fluorophenyl)-6,6-dimethylheptan-2-one
PubChem CID116578361
Molecular FormulaC17H26FNO
Molecular Weight279.40 g/mol
Exact Mass279.20
IUPAC Name5-(2-aminoethyl)-1-(3-fluorophenyl)-6,6-dimethylheptan-2-one
SMILESCC(C)(C)C(CCN)CCC(=O)Cc1cccc(F)c1
InChIInChI=1S/C17H26FNO/c1-17(2,3)14(9-10-19)7-8-16(20)12-13-5-4-6-15(18)11-13/h4-6,11,14H,7-10,12,19H2,1-3H3
InChIKeyKYQSOGQEJJJNSS-UHFFFAOYSA-N
XLogP3.73
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-3-(3-fluorophenyl)propan-2-one
CID 63409516
4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one
CID 116578395
5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one
CID 116577951
1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione
CID 58474328
6,6,6-trifluoro-1-(3-fluorophenyl)hexan-2-one
CID 115515783
N-(3,3-dimethylbutan-2-yl)-2-(3-fluorophenyl)-N-methylacetamide
CID 47023720
1-(3-fluorophenyl)-3-hydroxypropan-2-one
CID 70264927
1-[2-(aminomethyl)phenyl]-3-(3-fluorophenyl)propan-2-one
CID 116595869
1-(3-fluorophenyl)hex-5-yn-2-one
CID 63656709
1-(3-fluorophenyl)-4-methylhexan-2-one
CID 62622297
7-amino-1-(3,4-difluorophenyl)-5-methylheptan-2-one
CID 116581720
1-(2-fluorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 61219534

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-(3-fluorophenyl)-6,6-dimethylheptan-2-one?
The IUPAC name of 5-(2-aminoethyl)-1-(3-fluorophenyl)-6,6-dimethylheptan-2-one (CID 116578361) is 5-(2-aminoethyl)-1-(3-fluorophenyl)-6,6-dimethylheptan-2-one.
What is the SMILES notation for 5-(2-aminoethyl)-1-(3-fluorophenyl)-6,6-dimethylheptan-2-one?
The canonical SMILES for 5-(2-aminoethyl)-1-(3-fluorophenyl)-6,6-dimethylheptan-2-one is CC(C)(C)C(CCN)CCC(=O)Cc1cccc(F)c1.
What is the InChIKey of 5-(2-aminoethyl)-1-(3-fluorophenyl)-6,6-dimethylheptan-2-one?
The InChIKey is KYQSOGQEJJJNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO/c1-17(2,3)14(9-10-19)7-8-16(20)12-13-5-4-6-15(18)11-13/h4-6,11,14H,7-10,12,19H2,1-3H3.
What are the key properties of 5-(2-aminoethyl)-1-(3-fluorophenyl)-6,6-dimethylheptan-2-one?
5-(2-aminoethyl)-1-(3-fluorophenyl)-6,6-dimethylheptan-2-one has a molecular weight of 279.40 g/mol, XLogP of 3.73, 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-fluorophenyl)-6,6-dimethylheptan-2-one is sourced from PubChem (CID 116578361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).