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4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide

C12H11Cl2FN2OS — CID 123198314

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide
SMILESCC(F)(CCc1ccc(Cl)c(N=C=S)c1Cl)C(N)=O
InChIInChI=1S/C12H11Cl2FN2OS/c1-12(15,11(16)18)5-4-7-2-3-8(13)10(9(7)14)17-6-19/h2-3H,4-5H2,1H3,(H2,16,18)
InChIKeyUTFZMWNNQCYXOY-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.87
Rot. Bonds5

About 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide

4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide (PubChem CID 123198314) has the molecular formula C12H11Cl2FN2OS and a molecular weight of 321.20 g/mol. Its IUPAC name is 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide.

Molecular Properties

Compound Name4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide
PubChem CID123198314
Molecular FormulaC12H11Cl2FN2OS
Molecular Weight321.20 g/mol
Exact Mass320.00
IUPAC Name4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide
SMILESCC(F)(CCc1ccc(Cl)c(N=C=S)c1Cl)C(N)=O
InChIInChI=1S/C12H11Cl2FN2OS/c1-12(15,11(16)18)5-4-7-2-3-8(13)10(9(7)14)17-6-19/h2-3H,4-5H2,1H3,(H2,16,18)
InChIKeyUTFZMWNNQCYXOY-UHFFFAOYSA-N
XLogP3.87
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide?
The IUPAC name of 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide (CID 123198314) is 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide.
What is the SMILES notation for 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide?
The canonical SMILES for 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide is CC(F)(CCc1ccc(Cl)c(N=C=S)c1Cl)C(N)=O.
What is the InChIKey of 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide?
The InChIKey is UTFZMWNNQCYXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN2OS/c1-12(15,11(16)18)5-4-7-2-3-8(13)10(9(7)14)17-6-19/h2-3H,4-5H2,1H3,(H2,16,18).
What are the key properties of 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide?
4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide has a molecular weight of 321.20 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-3-isothiocyanatophenyl)-2-fluoro-2-methylbutanamide is sourced from PubChem (CID 123198314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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