(E)-2-bromo-4,4,4-trifluorobut-2-enenitrile

C4HBrF3N — CID 11127274

IUPAC(E)-2-bromo-4,4,4-trifluorobut-2-enenitrile
SMILESN#C/C(Br)=C\C(F)(F)F
InChIInChI=1S/C4HBrF3N/c5-3(2-9)1-4(6,7)8/h1H/b3-1+
InChIKeySIUGKXQZOZLYLJ-HNQUOIGGSA-N
MW199.96 g/mol
LogP2.35
Rot. Bonds

About (E)-2-bromo-4,4,4-trifluorobut-2-enenitrile

(E)-2-bromo-4,4,4-trifluorobut-2-enenitrile (PubChem CID 11127274) has the molecular formula C4HBrF3N and a molecular weight of 199.96 g/mol. Its IUPAC name is (E)-2-bromo-4,4,4-trifluorobut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-bromo-4,4,4-trifluorobut-2-enenitrile
PubChem CID11127274
Molecular FormulaC4HBrF3N
Molecular Weight199.96 g/mol
Exact Mass198.92
IUPAC Name(E)-2-bromo-4,4,4-trifluorobut-2-enenitrile
SMILESN#C/C(Br)=C\C(F)(F)F
InChIInChI=1S/C4HBrF3N/c5-3(2-9)1-4(6,7)8/h1H/b3-1+
InChIKeySIUGKXQZOZLYLJ-HNQUOIGGSA-N
XLogP2.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.96
LogP ≤ 52.35
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

4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile
CID 175105276
2-bromobut-2-enedinitrile
CID 57048227
(4E)-4-bromo-1,1,1,6,6,6-hexafluoro-2-(trifluoromethyl)hexa-2,4-diene
CID 87309178
(Z)-1,1,1,2-tetrachloro-4,4,4-trifluorobut-2-ene
CID 121234505
1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene
CID 71376689
1,1,3,3,3-pentafluoroprop-1-ene;3,3,3-trifluoroprop-1-ene
CID 21301207
(Z)-2-[4-(aminomethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile
CID 174914422
2-bromopenta-2,3-dienenitrile
CID 174802080
(2Z,4E)-2-bromohexa-2,4-dienenitrile
CID 24851488
2-fluoro-2-methylpropanenitrile
CID 10129896
3,3,3-trifluoro-1,1-bis(methylsulfanyl)prop-1-ene
CID 123444118
(E)-1,1,1,4,4,4-hexafluoro-2-iodobut-2-ene
CID 11962025

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-4,4,4-trifluorobut-2-enenitrile?
The IUPAC name of (E)-2-bromo-4,4,4-trifluorobut-2-enenitrile (CID 11127274) is (E)-2-bromo-4,4,4-trifluorobut-2-enenitrile.
What is the SMILES notation for (E)-2-bromo-4,4,4-trifluorobut-2-enenitrile?
The canonical SMILES for (E)-2-bromo-4,4,4-trifluorobut-2-enenitrile is N#C/C(Br)=C\C(F)(F)F.
What is the InChIKey of (E)-2-bromo-4,4,4-trifluorobut-2-enenitrile?
The InChIKey is SIUGKXQZOZLYLJ-HNQUOIGGSA-N. The full InChI is InChI=1S/C4HBrF3N/c5-3(2-9)1-4(6,7)8/h1H/b3-1+.
What are the key properties of (E)-2-bromo-4,4,4-trifluorobut-2-enenitrile?
(E)-2-bromo-4,4,4-trifluorobut-2-enenitrile has a molecular weight of 199.96 g/mol, XLogP of 2.35, 0 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-trifluorobut-2-enenitrile is sourced from PubChem (CID 11127274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).