1-[5-[[fluoro(methyl)amino]methyl]thiophen-2-yl]-3-methylbutan-2-one

C11H16FNOS — CID 90822675

IUPAC1-[5-[[fluoro(methyl)amino]methyl]thiophen-2-yl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc(CN(C)F)s1
InChIInChI=1S/C11H16FNOS/c1-8(2)11(14)6-9-4-5-10(15-9)7-13(3)12/h4-5,8H,6-7H2,1-3H3
InChIKeyMSCXYZRGGJQVCB-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.83
Rot. Bonds5

About 1-[5-[[fluoro(methyl)amino]methyl]thiophen-2-yl]-3-methylbutan-2-one

1-[5-[[fluoro(methyl)amino]methyl]thiophen-2-yl]-3-methylbutan-2-one (PubChem CID 90822675) has the molecular formula C11H16FNOS and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-[5-[[fluoro(methyl)amino]methyl]thiophen-2-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[5-[[fluoro(methyl)amino]methyl]thiophen-2-yl]-3-methylbutan-2-one
PubChem CID90822675
Molecular FormulaC11H16FNOS
Molecular Weight229.32 g/mol
Exact Mass229.09
IUPAC Name1-[5-[[fluoro(methyl)amino]methyl]thiophen-2-yl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc(CN(C)F)s1
InChIInChI=1S/C11H16FNOS/c1-8(2)11(14)6-9-4-5-10(15-9)7-13(3)12/h4-5,8H,6-7H2,1-3H3
InChIKeyMSCXYZRGGJQVCB-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[fluoro(methyl)amino]methyl]thiophen-2-yl]-3-methylbutan-2-one?
The IUPAC name of 1-[5-[[fluoro(methyl)amino]methyl]thiophen-2-yl]-3-methylbutan-2-one (CID 90822675) is 1-[5-[[fluoro(methyl)amino]methyl]thiophen-2-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[5-[[fluoro(methyl)amino]methyl]thiophen-2-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[5-[[fluoro(methyl)amino]methyl]thiophen-2-yl]-3-methylbutan-2-one is CC(C)C(=O)Cc1ccc(CN(C)F)s1.
What is the InChIKey of 1-[5-[[fluoro(methyl)amino]methyl]thiophen-2-yl]-3-methylbutan-2-one?
The InChIKey is MSCXYZRGGJQVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNOS/c1-8(2)11(14)6-9-4-5-10(15-9)7-13(3)12/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 1-[5-[[fluoro(methyl)amino]methyl]thiophen-2-yl]-3-methylbutan-2-one?
1-[5-[[fluoro(methyl)amino]methyl]thiophen-2-yl]-3-methylbutan-2-one has a molecular weight of 229.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[fluoro(methyl)amino]methyl]thiophen-2-yl]-3-methylbutan-2-one is sourced from PubChem (CID 90822675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).