4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile

C13H13BrFNO2 — CID 81441779

IUPAC4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile
SMILESN#CC1(C(O)c2ccc(Br)c(F)c2)CCOCC1
InChIInChI=1S/C13H13BrFNO2/c14-10-2-1-9(7-11(10)15)12(17)13(8-16)3-5-18-6-4-13/h1-2,7,12,17H,3-6H2
InChIKeyUWYSGBZWXLTOFW-UHFFFAOYSA-N
MW314.15 g/mol
LogP2.94
Rot. Bonds2

About 4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile

4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile (PubChem CID 81441779) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile
PubChem CID81441779
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC Name4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile
SMILESN#CC1(C(O)c2ccc(Br)c(F)c2)CCOCC1
InChIInChI=1S/C13H13BrFNO2/c14-10-2-1-9(7-11(10)15)12(17)13(8-16)3-5-18-6-4-13/h1-2,7,12,17H,3-6H2
InChIKeyUWYSGBZWXLTOFW-UHFFFAOYSA-N
XLogP2.94
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile (CID 81441779) is 4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile is N#CC1(C(O)c2ccc(Br)c(F)c2)CCOCC1.
What is the InChIKey of 4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile?
The InChIKey is UWYSGBZWXLTOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c14-10-2-1-9(7-11(10)15)12(17)13(8-16)3-5-18-6-4-13/h1-2,7,12,17H,3-6H2.
What are the key properties of 4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile?
4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile has a molecular weight of 314.15 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile is sourced from PubChem (CID 81441779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).