(E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile

C10H5BrF3N — CID 15142419

IUPAC(E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile
SMILESN#C/C(Br)=C(/c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H5BrF3N/c11-8(6-15)9(10(12,13)14)7-4-2-1-3-5-7/h1-5H/b9-8+
InChIKeyZQLDKUICHQAEOP-CMDGGOBGSA-N
MW276.06 g/mol
LogP3.88
Rot. Bonds1

About (E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile

(E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile (PubChem CID 15142419) has the molecular formula C10H5BrF3N and a molecular weight of 276.06 g/mol. Its IUPAC name is (E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile
PubChem CID15142419
Molecular FormulaC10H5BrF3N
Molecular Weight276.06 g/mol
Exact Mass274.96
IUPAC Name(E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile
SMILESN#C/C(Br)=C(/c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H5BrF3N/c11-8(6-15)9(10(12,13)14)7-4-2-1-3-5-7/h1-5H/b9-8+
InChIKeyZQLDKUICHQAEOP-CMDGGOBGSA-N
XLogP3.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.06
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibromo-3-phenylprop-2-enenitrile
CID 54113600
(1,1-dichloro-3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 11770583
[(E)-1,3,3,3-tetrafluoro-1-propan-2-yloxyprop-1-en-2-yl]benzene
CID 10729195
1-fluoro-3-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]benzene
CID 102466586
1-phenyl-4-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)benzene
CID 166438756
bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile
CID 174367597
1-methyl-4-[(Z)-4,4,4-trifluoro-3-phenylbut-2-en-2-yl]benzene
CID 11747812
[(E)-1,3,3,3-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]prop-1-en-2-yl]benzene
CID 10825346
(3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl)benzene
CID 102368693
[(E)-1-(benzenesulfonyl)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene
CID 11025526
benzoic acid;zinc;hydrate
CID 70433930
3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
CID 2781162

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile?
The IUPAC name of (E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile (CID 15142419) is (E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile.
What is the SMILES notation for (E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile?
The canonical SMILES for (E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile is N#C/C(Br)=C(/c1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile?
The InChIKey is ZQLDKUICHQAEOP-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H5BrF3N/c11-8(6-15)9(10(12,13)14)7-4-2-1-3-5-7/h1-5H/b9-8+.
What are the key properties of (E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile?
(E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile has a molecular weight of 276.06 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile is sourced from PubChem (CID 15142419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).