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

C16H10BrF3S — CID 15668053

IUPAC16-[bromo(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESFC(F)(Br)C1(F)SC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C16H10BrF3S/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
InChIKeyWUSDFYZWZFKNPT-UHFFFAOYSA-N
MW371.22 g/mol
LogP5.62
Rot. Bonds1

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

16-[bromo(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (PubChem CID 15668053) has the molecular formula C16H10BrF3S and a molecular weight of 371.22 g/mol. Its IUPAC name is 16-[bromo(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-[bromo(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
PubChem CID15668053
Molecular FormulaC16H10BrF3S
Molecular Weight371.22 g/mol
Exact Mass369.96
IUPAC Name16-[bromo(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESFC(F)(Br)C1(F)SC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C16H10BrF3S/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
InChIKeyWUSDFYZWZFKNPT-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.22
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

11-(Nonafluorobutyl)-9,10-dihydro-9,10-(epithiomethano)anthracene
CID 45155814
2H-Naphtho(1,2-b)thiopyran, 3,4,4a,5,6,10b-hexahydro-2,4-diphenyl-
CID 3049736
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
16-(2,3,4,5,6-Pentafluorophenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 101681618
16-(1,1,2,2,3,3,4,4-Octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 15321296
16-Fluoro-16-(trifluoromethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 15668050
16-Fluoro-16-(1,1,2,2,2-pentafluoroethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 134920472
16-(Trifluoromethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 134924923
(4S,4aS,10bR)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo [f]isothiochromene
CID 139091997
16,16-Dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 13266357
(16R)-16-fluoro-16-(trifluoromethyl)-15lambda4-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene 15-oxide
CID 11120943
16,16-Bis(trifluoromethyl)-15lambda4-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene 15-oxide
CID 13529437

Frequently Asked Questions

What is the IUPAC name of 16-[bromo(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-[bromo(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (CID 15668053) is 16-[bromo(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-[bromo(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-[bromo(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is FC(F)(Br)C1(F)SC2c3ccccc3C1c1ccccc12.
What is the InChIKey of 16-[bromo(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The InChIKey is WUSDFYZWZFKNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3S/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-[bromo(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
16-[bromo(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 371.22 g/mol, XLogP of 5.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[bromo(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 15668053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).