1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one

C12H16FNO — CID 105376561

IUPAC1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one
SMILESCNC(C)C(=O)Cc1cc(F)ccc1C
InChIInChI=1S/C12H16FNO/c1-8-4-5-11(13)6-10(8)7-12(15)9(2)14-3/h4-6,9,14H,7H2,1-3H3
InChIKeyXZGQMUNTNQDETH-UHFFFAOYSA-N
MW209.26 g/mol
LogP1.85
Rot. Bonds4

About 1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one

1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one (PubChem CID 105376561) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one
PubChem CID105376561
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one
SMILESCNC(C)C(=O)Cc1cc(F)ccc1C
InChIInChI=1S/C12H16FNO/c1-8-4-5-11(13)6-10(8)7-12(15)9(2)14-3/h4-6,9,14H,7H2,1-3H3
InChIKeyXZGQMUNTNQDETH-UHFFFAOYSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one
CID 116564926
1-(5-fluoro-2-methylphenyl)-3-(propan-2-ylamino)propan-2-one
CID 105376529
(2R)-2-[(5-fluoro-2-methylphenyl)methylamino]-N-methylpropanamide
CID 103944137
1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one
CID 103453932
1-(5-fluoro-2-methylphenyl)-5-(methylamino)pentan-2-one
CID 105376531
1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one
CID 105373242
3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one
CID 105376810
4-(ethylamino)-1-(5-fluoro-2-methylphenyl)pentan-2-one
CID 105376567
3-(aminomethyl)-1-(5-fluoro-2-methylphenyl)hexan-2-one
CID 105376591
1-(5-fluoro-2-methylphenyl)but-3-en-2-one
CID 103453632
1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049128
3-(methylamino)-1-(4-methylphenyl)butan-2-one
CID 116565005

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one (CID 105376561) is 1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one is CNC(C)C(=O)Cc1cc(F)ccc1C.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one?
The InChIKey is XZGQMUNTNQDETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-8-4-5-11(13)6-10(8)7-12(15)9(2)14-3/h4-6,9,14H,7H2,1-3H3.
What are the key properties of 1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one?
1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one has a molecular weight of 209.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one is sourced from PubChem (CID 105376561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).