3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile

C15H8BrClFNO — CID 3930421

IUPAC3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Cl)c(O)c(Br)c1)c1ccccc1F
InChIInChI=1S/C15H8BrClFNO/c16-12-6-9(7-13(17)15(12)20)5-10(8-19)11-3-1-2-4-14(11)18/h1-7,20H
InChIKeyHIRBFSKDRKHCNI-UHFFFAOYSA-N
MW352.59 g/mol
LogP5.01
Rot. Bonds2

About 3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile

3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 3930421) has the molecular formula C15H8BrClFNO and a molecular weight of 352.59 g/mol. Its IUPAC name is 3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID3930421
Molecular FormulaC15H8BrClFNO
Molecular Weight352.59 g/mol
Exact Mass350.95
IUPAC Name3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Cl)c(O)c(Br)c1)c1ccccc1F
InChIInChI=1S/C15H8BrClFNO/c16-12-6-9(7-13(17)15(12)20)5-10(8-19)11-3-1-2-4-14(11)18/h1-7,20H
InChIKeyHIRBFSKDRKHCNI-UHFFFAOYSA-N
XLogP5.01
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
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-bromo-5-chloro-4-hydroxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile (CID 3930421) is 3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile is N#CC(=Cc1cc(Cl)c(O)c(Br)c1)c1ccccc1F.
What is the InChIKey of 3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is HIRBFSKDRKHCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClFNO/c16-12-6-9(7-13(17)15(12)20)5-10(8-19)11-3-1-2-4-14(11)18/h1-7,20H.
What are the key properties of 3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 352.59 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3930421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).