3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one

C13H17ClFNO — CID 116611484

IUPAC3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)C(N)C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFNO/c1-13(2,3)12(16)11(17)6-8-4-5-9(15)7-10(8)14/h4-5,7,12H,6,16H2,1-3H3
InChIKeyQMQAABHZHRLSQE-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.96
Rot. Bonds3

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

3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one (PubChem CID 116611484) 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)-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
PubChem CID116611484
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)C(N)C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFNO/c1-13(2,3)12(16)11(17)6-8-4-5-9(15)7-10(8)14/h4-5,7,12H,6,16H2,1-3H3
InChIKeyQMQAABHZHRLSQE-UHFFFAOYSA-N
XLogP2.96
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(2,5-difluorophenyl)-4,4-dimethylpentan-2-one
CID 116611396
1-(2-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one
CID 116710056
1-(2-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 63717028
ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate
CID 63037743
3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one
CID 116606977
ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate
CID 63038093
3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one
CID 116574566
1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047987
1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one
CID 63034237
3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one
CID 116557072
1-(2-chloro-4-fluorophenyl)-4-methylpentan-3-one
CID 43175852
1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone
CID 63410452

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one?
The IUPAC name of 3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one (CID 116611484) is 3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one.
What is the SMILES notation for 3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one?
The canonical SMILES for 3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one is CC(C)(C)C(N)C(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one?
The InChIKey is QMQAABHZHRLSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-13(2,3)12(16)11(17)6-8-4-5-9(15)7-10(8)14/h4-5,7,12H,6,16H2,1-3H3.
What are the key properties of 3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one?
3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one has a molecular weight of 257.74 g/mol, XLogP of 2.96, 3 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)-4,4-dimethylpentan-2-one is sourced from PubChem (CID 116611484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).