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

C13H17ClFNO — CID 116557072

IUPAC3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one
SMILESCCCC(C)(N)C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFNO/c1-3-6-13(2,16)12(17)7-9-4-5-10(15)8-11(9)14/h4-5,8H,3,6-7,16H2,1-2H3
InChIKeyMLWYZQIRPNFFDY-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.11
Rot. Bonds5

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

3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one (PubChem CID 116557072) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one
PubChem CID116557072
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one
SMILESCCCC(C)(N)C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFNO/c1-3-6-13(2,16)12(17)7-9-4-5-10(15)8-11(9)14/h4-5,8H,3,6-7,16H2,1-2H3
InChIKeyMLWYZQIRPNFFDY-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

3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one
CID 116557106
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1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one
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3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one
CID 96600920
2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol
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3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611484
1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone
CID 63410452
3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one
CID 116574566
ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate
CID 63038093
2-(2-chloro-4-fluorophenyl)-N,N-dimethylacetamide
CID 126789693
1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
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1-(2-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 63717028

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one?
The IUPAC name of 3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one (CID 116557072) is 3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one.
What is the SMILES notation for 3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one?
The canonical SMILES for 3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one is CCCC(C)(N)C(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one?
The InChIKey is MLWYZQIRPNFFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-3-6-13(2,16)12(17)7-9-4-5-10(15)8-11(9)14/h4-5,8H,3,6-7,16H2,1-2H3.
What are the key properties of 3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one?
3-amino-1-(2-chloro-4-fluorophenyl)-3-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 3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one is sourced from PubChem (CID 116557072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).