3,5-dibromo-4-[(4-fluorophenyl)methoxy]benzonitrile

C14H8Br2FNO — CID 5039726

IUPAC3,5-dibromo-4-[(4-fluorophenyl)methoxy]benzonitrile
SMILESN#Cc1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C14H8Br2FNO/c15-12-5-10(7-18)6-13(16)14(12)19-8-9-1-3-11(17)4-2-9/h1-6H,8H2
InChIKeyBOTWPYZQFIVHTK-UHFFFAOYSA-N
MW385.03 g/mol
LogP4.80
Rot. Bonds3

About 3,5-dibromo-4-[(4-fluorophenyl)methoxy]benzonitrile

3,5-dibromo-4-[(4-fluorophenyl)methoxy]benzonitrile (PubChem CID 5039726) has the molecular formula C14H8Br2FNO and a molecular weight of 385.03 g/mol. Its IUPAC name is 3,5-dibromo-4-[(4-fluorophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3,5-dibromo-4-[(4-fluorophenyl)methoxy]benzonitrile
PubChem CID5039726
Molecular FormulaC14H8Br2FNO
Molecular Weight385.03 g/mol
Exact Mass382.90
IUPAC Name3,5-dibromo-4-[(4-fluorophenyl)methoxy]benzonitrile
SMILESN#Cc1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C14H8Br2FNO/c15-12-5-10(7-18)6-13(16)14(12)19-8-9-1-3-11(17)4-2-9/h1-6H,8H2
InChIKeyBOTWPYZQFIVHTK-UHFFFAOYSA-N
XLogP4.80
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.03
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[(4-fluorophenyl)methoxy]benzonitrile?
The IUPAC name of 3,5-dibromo-4-[(4-fluorophenyl)methoxy]benzonitrile (CID 5039726) is 3,5-dibromo-4-[(4-fluorophenyl)methoxy]benzonitrile.
What is the SMILES notation for 3,5-dibromo-4-[(4-fluorophenyl)methoxy]benzonitrile?
The canonical SMILES for 3,5-dibromo-4-[(4-fluorophenyl)methoxy]benzonitrile is N#Cc1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-[(4-fluorophenyl)methoxy]benzonitrile?
The InChIKey is BOTWPYZQFIVHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2FNO/c15-12-5-10(7-18)6-13(16)14(12)19-8-9-1-3-11(17)4-2-9/h1-6H,8H2.
What are the key properties of 3,5-dibromo-4-[(4-fluorophenyl)methoxy]benzonitrile?
3,5-dibromo-4-[(4-fluorophenyl)methoxy]benzonitrile has a molecular weight of 385.03 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[(4-fluorophenyl)methoxy]benzonitrile is sourced from PubChem (CID 5039726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).