3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one

C12H15ClFNO — CID 107890466

IUPAC3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one
SMILESCCCC(N)C(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFNO/c1-2-3-11(15)12(16)7-8-4-5-9(13)10(14)6-8/h4-6,11H,2-3,7,15H2,1H3
InChIKeyZXMKXZCZMQLGFB-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.72
Rot. Bonds5

About 3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one

3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one (PubChem CID 107890466) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one
PubChem CID107890466
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one
SMILESCCCC(N)C(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFNO/c1-2-3-11(15)12(16)7-8-4-5-9(13)10(14)6-8/h4-6,11H,2-3,7,15H2,1H3
InChIKeyZXMKXZCZMQLGFB-UHFFFAOYSA-N
XLogP2.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-3-fluorophenyl)-3-hydroxypentan-2-one
CID 107884157
3-amino-1-(3,4-dichlorophenyl)pentan-2-one
CID 116583907
(2R)-2-amino-1-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 59670759
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one
CID 103042495
1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one
CID 103453814
3-amino-1-(2-amino-4-pyridinyl)hexan-2-one
CID 116554635
4-amino-1-(4-chloro-3-fluorophenyl)-3-phenylbutan-2-one
CID 107889994
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
2-[(4-chloro-3-fluorophenyl)methyl]pentan-1-ol
CID 107894917

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one?
The IUPAC name of 3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one (CID 107890466) is 3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one.
What is the SMILES notation for 3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one?
The canonical SMILES for 3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one is CCCC(N)C(=O)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one?
The InChIKey is ZXMKXZCZMQLGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-2-3-11(15)12(16)7-8-4-5-9(13)10(14)6-8/h4-6,11H,2-3,7,15H2,1H3.
What are the key properties of 3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one?
3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one has a molecular weight of 243.71 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one is sourced from PubChem (CID 107890466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).