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

C13H17ClFNO — CID 103042663

IUPAC4-amino-1-(3-chloro-4-fluorophenyl)heptan-2-one
SMILESCCCC(N)CC(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO/c1-2-3-10(16)8-11(17)6-9-4-5-13(15)12(14)7-9/h4-5,7,10H,2-3,6,8,16H2,1H3
InChIKeyDGXQABVTHIOCQE-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.11
Rot. Bonds6

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

4-amino-1-(3-chloro-4-fluorophenyl)heptan-2-one (PubChem CID 103042663) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 4-amino-1-(3-chloro-4-fluorophenyl)heptan-2-one.

Molecular Properties

Compound Name4-amino-1-(3-chloro-4-fluorophenyl)heptan-2-one
PubChem CID103042663
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name4-amino-1-(3-chloro-4-fluorophenyl)heptan-2-one
SMILESCCCC(N)CC(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO/c1-2-3-10(16)8-11(17)6-9-4-5-13(15)12(14)7-9/h4-5,7,10H,2-3,6,8,16H2,1H3
InChIKeyDGXQABVTHIOCQE-UHFFFAOYSA-N
XLogP3.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-chloro-4-fluorophenyl)heptan-2-one?
The IUPAC name of 4-amino-1-(3-chloro-4-fluorophenyl)heptan-2-one (CID 103042663) is 4-amino-1-(3-chloro-4-fluorophenyl)heptan-2-one.
What is the SMILES notation for 4-amino-1-(3-chloro-4-fluorophenyl)heptan-2-one?
The canonical SMILES for 4-amino-1-(3-chloro-4-fluorophenyl)heptan-2-one is CCCC(N)CC(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-amino-1-(3-chloro-4-fluorophenyl)heptan-2-one?
The InChIKey is DGXQABVTHIOCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-2-3-10(16)8-11(17)6-9-4-5-13(15)12(14)7-9/h4-5,7,10H,2-3,6,8,16H2,1H3.
What are the key properties of 4-amino-1-(3-chloro-4-fluorophenyl)heptan-2-one?
4-amino-1-(3-chloro-4-fluorophenyl)heptan-2-one has a molecular weight of 257.74 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-chloro-4-fluorophenyl)heptan-2-one is sourced from PubChem (CID 103042663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).