16-[chloro(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

C16H10ClF3S — CID 15668052

IUPAC16-[chloro(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESFC(F)(Cl)C1(F)SC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C16H10ClF3S/c17-16(19,20)15(18)13-9-5-1-3-7-11(9)14(21-15)12-8-4-2-6-10(12)13/h1-8,13-14H
InChIKeyKVRHLIFQAYDFHB-UHFFFAOYSA-N
MW326.77 g/mol
LogP5.47
Rot. Bonds1

About 16-[chloro(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

16-[chloro(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (PubChem CID 15668052) has the molecular formula C16H10ClF3S and a molecular weight of 326.77 g/mol. Its IUPAC name is 16-[chloro(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name16-[chloro(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
PubChem CID15668052
Molecular FormulaC16H10ClF3S
Molecular Weight326.77 g/mol
Exact Mass326.01
IUPAC Name16-[chloro(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESFC(F)(Cl)C1(F)SC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C16H10ClF3S/c17-16(19,20)15(18)13-9-5-1-3-7-11(9)14(21-15)12-8-4-2-6-10(12)13/h1-8,13-14H
InChIKeyKVRHLIFQAYDFHB-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.77
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-[chloro(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of 16-[chloro(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (CID 15668052) is 16-[chloro(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 16-[chloro(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for 16-[chloro(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is FC(F)(Cl)C1(F)SC2c3ccccc3C1c1ccccc12.
What is the InChIKey of 16-[chloro(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The InChIKey is KVRHLIFQAYDFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3S/c17-16(19,20)15(18)13-9-5-1-3-7-11(9)14(21-15)12-8-4-2-6-10(12)13/h1-8,13-14H.
What are the key properties of 16-[chloro(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
16-[chloro(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene has a molecular weight of 326.77 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[chloro(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 15668052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).