(1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene

C16H11BrF2O — CID 140757422

IUPAC(1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene
SMILESCC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H]2c2ccc(Br)cc21
InChIInChI=1S/C16H11BrF2O/c1-16(18,19)8-2-4-10-12(6-8)15-13-7-9(17)3-5-11(13)14(10)20-15/h2-7,14-15H,1H3/t14-,15+/m0/s1
InChIKeySIOWQFXNXWJQFP-LSDHHAIUSA-N
MW337.16 g/mol
LogP5.08
Rot. Bonds1

About (1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene

(1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene (PubChem CID 140757422) has the molecular formula C16H11BrF2O and a molecular weight of 337.16 g/mol. Its IUPAC name is (1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene.

Molecular Properties

Compound Name(1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene
PubChem CID140757422
Molecular FormulaC16H11BrF2O
Molecular Weight337.16 g/mol
Exact Mass336.00
IUPAC Name(1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene
SMILESCC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H]2c2ccc(Br)cc21
InChIInChI=1S/C16H11BrF2O/c1-16(18,19)8-2-4-10-12(6-8)15-13-7-9(17)3-5-11(13)14(10)20-15/h2-7,14-15H,1H3/t14-,15+/m0/s1
InChIKeySIOWQFXNXWJQFP-LSDHHAIUSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.16
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene with MolForge

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Related Compounds

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2-Bromo-6-(trifluoromethyl)-1,4-dihydro-1,4-epoxynaphthalene
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2,3-Dibromo-6-(trifluoromethyl)-1,4-epoxy-1,2,3,4-tetrahydronaphthalene
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9,10-Dibromo-3-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
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(3Z)-3-[(4-bromophenyl)methylidene]-1-(trifluoromethyl)-1H-2-benzofuran
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5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran
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(1S,8R,9R,10S)-9,10-dibromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
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5-Bromo-4-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 70120162
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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene?
The IUPAC name of (1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene (CID 140757422) is (1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene.
What is the SMILES notation for (1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene?
The canonical SMILES for (1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene is CC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H]2c2ccc(Br)cc21.
What is the InChIKey of (1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene?
The InChIKey is SIOWQFXNXWJQFP-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H11BrF2O/c1-16(18,19)8-2-4-10-12(6-8)15-13-7-9(17)3-5-11(13)14(10)20-15/h2-7,14-15H,1H3/t14-,15+/m0/s1.
What are the key properties of (1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene?
(1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene has a molecular weight of 337.16 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene is sourced from PubChem (CID 140757422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).