5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one

C13H17ClFNO — CID 114863343

IUPAC5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one
SMILESCC(C)(N)CCC(=O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFNO/c1-13(2,16)6-5-11(17)7-9-3-4-10(14)8-12(9)15/h3-4,8H,5-7,16H2,1-2H3
InChIKeyVCWBZFCKPDSSAY-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.11
Rot. Bonds5

About 5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one

5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one (PubChem CID 114863343) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one
PubChem CID114863343
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one
SMILESCC(C)(N)CCC(=O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFNO/c1-13(2,16)6-5-11(17)7-9-3-4-10(14)8-12(9)15/h3-4,8H,5-7,16H2,1-2H3
InChIKeyVCWBZFCKPDSSAY-UHFFFAOYSA-N
XLogP3.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116571231
1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 105135666
1-(4-chloro-2-fluorophenyl)-4-methoxybutan-2-one
CID 114853710
1-(4-chloro-2-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446096
5-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-one
CID 107311350
1-(4-chloro-2-fluorophenyl)-3-(methylamino)propan-2-one
CID 114863220
4-amino-1-(4-chloro-2-fluorophenyl)hexan-2-one
CID 114863569
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
2-(4-chloro-2-fluorophenyl)acetohydrazide
CID 162677805
1-(4-chloro-2-fluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 114863253
1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one
CID 114038362
1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one
CID 63034237

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one?
The IUPAC name of 5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one (CID 114863343) is 5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one.
What is the SMILES notation for 5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one?
The canonical SMILES for 5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one is CC(C)(N)CCC(=O)Cc1ccc(Cl)cc1F.
What is the InChIKey of 5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one?
The InChIKey is VCWBZFCKPDSSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-13(2,16)6-5-11(17)7-9-3-4-10(14)8-12(9)15/h3-4,8H,5-7,16H2,1-2H3.
What are the key properties of 5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one?
5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one has a molecular weight of 257.74 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one is sourced from PubChem (CID 114863343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).