5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one

C16H23ClFNO — CID 116582948

IUPAC5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one
SMILESCCCC(CCN)CCC(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C16H23ClFNO/c1-2-4-12(9-10-19)7-8-14(20)11-13-5-3-6-15(18)16(13)17/h3,5-6,12H,2,4,7-11,19H2,1H3
InChIKeyONBGYZZLCFUAGM-UHFFFAOYSA-N
MW299.82 g/mol
LogP4.14
Rot. Bonds9

About 5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one

5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one (PubChem CID 116582948) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one
PubChem CID116582948
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC Name5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one
SMILESCCCC(CCN)CCC(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C16H23ClFNO/c1-2-4-12(9-10-19)7-8-14(20)11-13-5-3-6-15(18)16(13)17/h3,5-6,12H,2,4,7-11,19H2,1H3
InChIKeyONBGYZZLCFUAGM-UHFFFAOYSA-N
XLogP4.14
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-aminoethyl)-1-(2-chlorophenyl)octan-2-one
CID 116582920
7-amino-1-(2-chloro-6-fluorophenyl)-5-ethylheptan-2-one
CID 116578115
5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one
CID 116582799
1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one
CID 105127073
5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one
CID 116582892
1-(2-chloro-3-fluorophenyl)-5-hydroxypentan-2-one
CID 106677607
5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one
CID 116582921
7-amino-1-(2-chloro-4-fluorophenyl)-5-ethylheptan-2-one
CID 116578233
3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
CID 116575236
1-(2-chloro-3-fluorophenyl)-3-(dimethylamino)propan-2-one
CID 112653367
5-amino-1-(2,3-difluorophenyl)hexan-2-one
CID 116571825
1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one
CID 105127131

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one?
The IUPAC name of 5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one (CID 116582948) is 5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one.
What is the SMILES notation for 5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one?
The canonical SMILES for 5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one is CCCC(CCN)CCC(=O)Cc1cccc(F)c1Cl.
What is the InChIKey of 5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one?
The InChIKey is ONBGYZZLCFUAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-2-4-12(9-10-19)7-8-14(20)11-13-5-3-6-15(18)16(13)17/h3,5-6,12H,2,4,7-11,19H2,1H3.
What are the key properties of 5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one?
5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one has a molecular weight of 299.82 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one is sourced from PubChem (CID 116582948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).