(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C21H13BrF3NO — CID 126251014

IUPAC(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCc1ccc(-c2ccc(/C=C(/C#N)c3ccc(C(F)(F)F)cc3)o2)c(Br)c1
InChIInChI=1S/C21H13BrF3NO/c1-13-2-8-18(19(22)10-13)20-9-7-17(27-20)11-15(12-26)14-3-5-16(6-4-14)21(23,24)25/h2-11H,1H3/b15-11-
InChIKeyJHCGRJVNQVYIMY-PTNGSMBKSA-N
MW432.24 g/mol
LogP7.10
Rot. Bonds3

About (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 126251014) has the molecular formula C21H13BrF3NO and a molecular weight of 432.24 g/mol. Its IUPAC name is (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID126251014
Molecular FormulaC21H13BrF3NO
Molecular Weight432.24 g/mol
Exact Mass431.01
IUPAC Name(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCc1ccc(-c2ccc(/C=C(/C#N)c3ccc(C(F)(F)F)cc3)o2)c(Br)c1
InChIInChI=1S/C21H13BrF3NO/c1-13-2-8-18(19(22)10-13)20-9-7-17(27-20)11-15(12-26)14-3-5-16(6-4-14)21(23,24)25/h2-11H,1H3/b15-11-
InChIKeyJHCGRJVNQVYIMY-PTNGSMBKSA-N
XLogP7.10
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.24
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 126251014) is (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is Cc1ccc(-c2ccc(/C=C(/C#N)c3ccc(C(F)(F)F)cc3)o2)c(Br)c1.
What is the InChIKey of (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is JHCGRJVNQVYIMY-PTNGSMBKSA-N. The full InChI is InChI=1S/C21H13BrF3NO/c1-13-2-8-18(19(22)10-13)20-9-7-17(27-20)11-15(12-26)14-3-5-16(6-4-14)21(23,24)25/h2-11H,1H3/b15-11-.
What are the key properties of (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 432.24 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 126251014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).