3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione

C14H18FNO2 — CID 59107352

IUPAC3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione
SMILESCC(=O)C(C(=O)C(C)C)C(N)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO2/c1-8(2)14(18)12(9(3)17)13(16)10-4-6-11(15)7-5-10/h4-8,12-13H,16H2,1-3H3
InChIKeyASMJJWHXDQUKAP-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.26
Rot. Bonds5

About 3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione

3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione (PubChem CID 59107352) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione.

Molecular Properties

Compound Name3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione
PubChem CID59107352
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione
SMILESCC(=O)C(C(=O)C(C)C)C(N)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO2/c1-8(2)14(18)12(9(3)17)13(16)10-4-6-11(15)7-5-10/h4-8,12-13H,16H2,1-3H3
InChIKeyASMJJWHXDQUKAP-UHFFFAOYSA-N
XLogP2.26
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(4-fluorophenyl)-3-methylbutan-2-one
CID 58378623
(1S)-1-(4-fluorophenyl)-2-methylpropan-1-amine
CID 7129632
5-amino-3-(4-fluorophenyl)hexan-2-one;ethane
CID 143606872
ethyl 2-acetyl-3-(4-fluorophenyl)butanoate
CID 18370888
(1R)-1-(4-fluorophenyl)-2-methylpropan-1-amine;hydrochloride
CID 45072381
(2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoic acid
CID 11019837
1-(4-fluorophenyl)-3-methyl-1-phenylbutan-2-one
CID 79298499
1,2-bis(4-fluorophenyl)ethane-1,2-diamine;dihydrochloride
CID 53420253
(2R,3R)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoic acid
CID 40787336
CID 89318743
CID 89318743
2-amino-1-(4-fluorophenyl)propan-1-ol;hydrochloride
CID 86346411
(1R)-1-(4-fluorophenyl)-2-methylbutan-1-amine
CID 131025596

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione?
The IUPAC name of 3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione (CID 59107352) is 3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione.
What is the SMILES notation for 3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione?
The canonical SMILES for 3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione is CC(=O)C(C(=O)C(C)C)C(N)c1ccc(F)cc1.
What is the InChIKey of 3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione?
The InChIKey is ASMJJWHXDQUKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-8(2)14(18)12(9(3)17)13(16)10-4-6-11(15)7-5-10/h4-8,12-13H,16H2,1-3H3.
What are the key properties of 3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione?
3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione has a molecular weight of 251.30 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione is sourced from PubChem (CID 59107352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).