4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one

C10H11F2NOS — CID 143745217

IUPAC4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one
SMILESC/N=C(/CC(=O)c1cccs1)C(C)(F)F
InChIInChI=1S/C10H11F2NOS/c1-10(11,12)9(13-2)6-7(14)8-4-3-5-15-8/h3-5H,6H2,1-2H3/b13-9-
InChIKeyAJUFNIGRYYTURG-LCYFTJDESA-N
MW231.27 g/mol
LogP3.05
Rot. Bonds4

About 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one

4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one (PubChem CID 143745217) has the molecular formula C10H11F2NOS and a molecular weight of 231.27 g/mol. Its IUPAC name is 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one.

Molecular Properties

Compound Name4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one
PubChem CID143745217
Molecular FormulaC10H11F2NOS
Molecular Weight231.27 g/mol
Exact Mass231.05
IUPAC Name4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one
SMILESC/N=C(/CC(=O)c1cccs1)C(C)(F)F
InChIInChI=1S/C10H11F2NOS/c1-10(11,12)9(13-2)6-7(14)8-4-3-5-15-8/h3-5H,6H2,1-2H3/b13-9-
InChIKeyAJUFNIGRYYTURG-LCYFTJDESA-N
XLogP3.05
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one?
The IUPAC name of 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one (CID 143745217) is 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one.
What is the SMILES notation for 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one?
The canonical SMILES for 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one is C/N=C(/CC(=O)c1cccs1)C(C)(F)F.
What is the InChIKey of 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one?
The InChIKey is AJUFNIGRYYTURG-LCYFTJDESA-N. The full InChI is InChI=1S/C10H11F2NOS/c1-10(11,12)9(13-2)6-7(14)8-4-3-5-15-8/h3-5H,6H2,1-2H3/b13-9-.
What are the key properties of 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one?
4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one has a molecular weight of 231.27 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one is sourced from PubChem (CID 143745217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).