3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C17H11BrF3N — CID 54372382

IUPAC3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC=C(c1ccc(CBr)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11BrF3N/c18-11-12-1-3-13(4-2-12)16(9-10-22)14-5-7-15(8-6-14)17(19,20)21/h1-9H,11H2
InChIKeyUUCPGKMBWFNWFU-UHFFFAOYSA-N
MW366.18 g/mol
LogP5.56
Rot. Bonds3

About 3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 54372382) has the molecular formula C17H11BrF3N and a molecular weight of 366.18 g/mol. Its IUPAC name is 3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID54372382
Molecular FormulaC17H11BrF3N
Molecular Weight366.18 g/mol
Exact Mass365.00
IUPAC Name3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC=C(c1ccc(CBr)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11BrF3N/c18-11-12-1-3-13(4-2-12)16(9-10-22)14-5-7-15(8-6-14)17(19,20)21/h1-9H,11H2
InChIKeyUUCPGKMBWFNWFU-UHFFFAOYSA-N
XLogP5.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.18
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67745537
bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile
CID 174367597
1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene
CID 162007263
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
benzene;3,3-diphenylprop-2-enenitrile
CID 174934225
4-(bromomethyl)benzoic acid;hydrobromide
CID 67089483
4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723939
2-[4-(trifluoromethyl)phenyl]ethylcyanamide
CID 162536866
5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 114014911
(E)-3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 59499325
3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 68849939
(E)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]prop-2-enal
CID 2778980

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 54372382) is 3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is N#CC=C(c1ccc(CBr)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is UUCPGKMBWFNWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3N/c18-11-12-1-3-13(4-2-12)16(9-10-22)14-5-7-15(8-6-14)17(19,20)21/h1-9H,11H2.
What are the key properties of 3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 366.18 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 54372382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).