2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide

C12H10F5NOS — CID 103732268

IUPAC2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
SMILESO=C(NC1CCSc2ccc(F)cc21)C(F)(F)C(F)F
InChIInChI=1S/C12H10F5NOS/c13-6-1-2-9-7(5-6)8(3-4-20-9)18-11(19)12(16,17)10(14)15/h1-2,5,8,10H,3-4H2,(H,18,19)
InChIKeyBSALRWYMFVWJFQ-UHFFFAOYSA-N
MW311.28 g/mol
LogP3.38
Rot. Bonds3

About 2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide

2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide (PubChem CID 103732268) has the molecular formula C12H10F5NOS and a molecular weight of 311.28 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
PubChem CID103732268
Molecular FormulaC12H10F5NOS
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
SMILESO=C(NC1CCSc2ccc(F)cc21)C(F)(F)C(F)F
InChIInChI=1S/C12H10F5NOS/c13-6-1-2-9-7(5-6)8(3-4-20-9)18-11(19)12(16,17)10(14)15/h1-2,5,8,10H,3-4H2,(H,18,19)
InChIKeyBSALRWYMFVWJFQ-UHFFFAOYSA-N
XLogP3.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The IUPAC name of 2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide (CID 103732268) is 2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide.
What is the SMILES notation for 2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The canonical SMILES for 2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide is O=C(NC1CCSc2ccc(F)cc21)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The InChIKey is BSALRWYMFVWJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5NOS/c13-6-1-2-9-7(5-6)8(3-4-20-9)18-11(19)12(16,17)10(14)15/h1-2,5,8,10H,3-4H2,(H,18,19).
What are the key properties of 2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide has a molecular weight of 311.28 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide is sourced from PubChem (CID 103732268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).