5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one

C13H18FNO — CID 107129842

IUPAC5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one
SMILESCc1ccc(C(=O)CCC(C)CN)cc1F
InChIInChI=1S/C13H18FNO/c1-9(8-15)3-6-13(16)11-5-4-10(2)12(14)7-11/h4-5,7,9H,3,6,8,15H2,1-2H3
InChIKeyWCAAEVFSZLTAMX-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.69
Rot. Bonds5

About 5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one

5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one (PubChem CID 107129842) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one.

Molecular Properties

Compound Name5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one
PubChem CID107129842
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one
SMILESCc1ccc(C(=O)CCC(C)CN)cc1F
InChIInChI=1S/C13H18FNO/c1-9(8-15)3-6-13(16)11-5-4-10(2)12(14)7-11/h4-5,7,9H,3,6,8,15H2,1-2H3
InChIKeyWCAAEVFSZLTAMX-UHFFFAOYSA-N
XLogP2.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-(3-fluoro-4-methylphenyl)pentan-1-one
CID 107129738
6-amino-1-(3,4-dimethylphenyl)-4-methylhexan-1-one
CID 116581624
N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methylbenzamide
CID 63754724
1-(3-fluoro-4-methylphenyl)decan-1-one
CID 55186019
1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one
CID 63656892
5-amino-4-methyl-1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 116607520
2-(4-aminophenyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 107129670
1-(3-fluoro-4-methylphenyl)-2-propylpentan-1-one
CID 107129986
6-amino-4-methyl-1-(3-methylphenyl)hexan-1-one
CID 116581619
2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate
CID 160772754
3,3,3-trifluoro-1-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)propan-1-one
CID 107129942
6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one
CID 116607655

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one?
The IUPAC name of 5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one (CID 107129842) is 5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one.
What is the SMILES notation for 5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one?
The canonical SMILES for 5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one is Cc1ccc(C(=O)CCC(C)CN)cc1F.
What is the InChIKey of 5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one?
The InChIKey is WCAAEVFSZLTAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-9(8-15)3-6-13(16)11-5-4-10(2)12(14)7-11/h4-5,7,9H,3,6,8,15H2,1-2H3.
What are the key properties of 5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one?
5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one has a molecular weight of 223.29 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one is sourced from PubChem (CID 107129842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).