[3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol

C12H11BrF2O — CID 155893137

IUPAC[3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol
SMILESOCC12CC(c3ccc(Br)cc3)(C1)C2(F)F
InChIInChI=1S/C12H11BrF2O/c13-9-3-1-8(2-4-9)11-5-10(6-11,7-16)12(11,14)15/h1-4,16H,5-7H2
InChIKeySPKDBDOHUBOPJU-UHFFFAOYSA-N
MW289.12 g/mol
LogP3.11
Rot. Bonds2

About [3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol

[3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol (PubChem CID 155893137) has the molecular formula C12H11BrF2O and a molecular weight of 289.12 g/mol. Its IUPAC name is [3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol.

Molecular Properties

Compound Name[3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol
PubChem CID155893137
Molecular FormulaC12H11BrF2O
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name[3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol
SMILESOCC12CC(c3ccc(Br)cc3)(C1)C2(F)F
InChIInChI=1S/C12H11BrF2O/c13-9-3-1-8(2-4-9)11-5-10(6-11,7-16)12(11,14)15/h1-4,16H,5-7H2
InChIKeySPKDBDOHUBOPJU-UHFFFAOYSA-N
XLogP3.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol?
The IUPAC name of [3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol (CID 155893137) is [3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol.
What is the SMILES notation for [3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol?
The canonical SMILES for [3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol is OCC12CC(c3ccc(Br)cc3)(C1)C2(F)F.
What is the InChIKey of [3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol?
The InChIKey is SPKDBDOHUBOPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2O/c13-9-3-1-8(2-4-9)11-5-10(6-11,7-16)12(11,14)15/h1-4,16H,5-7H2.
What are the key properties of [3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol?
[3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol has a molecular weight of 289.12 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-2,2-difluoro-1-bicyclo[1.1.1]pentanyl]methanol is sourced from PubChem (CID 155893137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).