3-(3,5-dibromo-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile

C16H10Br2FNO — CID 3909510

IUPAC3-(3,5-dibromo-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCOc1c(Br)cc(C=C(C#N)c2ccccc2F)cc1Br
InChIInChI=1S/C16H10Br2FNO/c1-21-16-13(17)7-10(8-14(16)18)6-11(9-20)12-4-2-3-5-15(12)19/h2-8H,1H3
InChIKeyYBXWTAFIHKBFLM-UHFFFAOYSA-N
MW411.07 g/mol
LogP5.42
Rot. Bonds3

About 3-(3,5-dibromo-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile

3-(3,5-dibromo-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 3909510) has the molecular formula C16H10Br2FNO and a molecular weight of 411.07 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,5-dibromo-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID3909510
Molecular FormulaC16H10Br2FNO
Molecular Weight411.07 g/mol
Exact Mass408.91
IUPAC Name3-(3,5-dibromo-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCOc1c(Br)cc(C=C(C#N)c2ccccc2F)cc1Br
InChIInChI=1S/C16H10Br2FNO/c1-21-16-13(17)7-10(8-14(16)18)6-11(9-20)12-4-2-3-5-15(12)19/h2-8H,1H3
InChIKeyYBXWTAFIHKBFLM-UHFFFAOYSA-N
XLogP5.42
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.07
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(3,5-dibromo-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile (CID 3909510) is 3-(3,5-dibromo-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,5-dibromo-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3,5-dibromo-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile is COc1c(Br)cc(C=C(C#N)c2ccccc2F)cc1Br.
What is the InChIKey of 3-(3,5-dibromo-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is YBXWTAFIHKBFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2FNO/c1-21-16-13(17)7-10(8-14(16)18)6-11(9-20)12-4-2-3-5-15(12)19/h2-8H,1H3.
What are the key properties of 3-(3,5-dibromo-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
3-(3,5-dibromo-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 411.07 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3909510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).