5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one

C12H15ClFNO — CID 143606857

IUPAC5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one
SMILESCC(=O)C(CC(C)N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFNO/c1-7(15)5-10(8(2)16)9-3-4-11(13)12(14)6-9/h3-4,6-7,10H,5,15H2,1-2H3
InChIKeyOSCDDCCLBGBOCL-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.89
Rot. Bonds4

About 5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one

5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one (PubChem CID 143606857) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one.

Molecular Properties

Compound Name5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one
PubChem CID143606857
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one
SMILESCC(=O)C(CC(C)N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFNO/c1-7(15)5-10(8(2)16)9-3-4-11(13)12(14)6-9/h3-4,6-7,10H,5,15H2,1-2H3
InChIKeyOSCDDCCLBGBOCL-UHFFFAOYSA-N
XLogP2.89
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 66767599
4-(1-aminocyclopropyl)-3-(4-chloro-3-fluorophenyl)butan-2-one;ethane
CID 143606824
3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one
CID 77228787
5-amino-3-(3,4-dichlorophenyl)pentan-2-one
CID 142270867
(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 78974752
(2R)-2-amino-1-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 59670759
(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59671063
3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane
CID 143607281
methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974753
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]hydroxylamine
CID 130054500
3-amino-3-(4-chloro-3-fluorophenyl)propan-1-ol;hydrochloride
CID 170874594
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one?
The IUPAC name of 5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one (CID 143606857) is 5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one.
What is the SMILES notation for 5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one?
The canonical SMILES for 5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one is CC(=O)C(CC(C)N)c1ccc(Cl)c(F)c1.
What is the InChIKey of 5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one?
The InChIKey is OSCDDCCLBGBOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-7(15)5-10(8(2)16)9-3-4-11(13)12(14)6-9/h3-4,6-7,10H,5,15H2,1-2H3.
What are the key properties of 5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one?
5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one has a molecular weight of 243.71 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one is sourced from PubChem (CID 143606857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).