bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile

C16H11BrF3N — CID 174367597

IUPACbromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile
SMILESFC(F)(F)Br.N#CC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H11N.CBrF3/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;2-1(3,4)5/h1-11H;
InChIKeyCAFADMABFVLPTC-UHFFFAOYSA-N
MW354.17 g/mol
LogP5.54
Rot. Bonds2

About bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile

bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile (PubChem CID 174367597) has the molecular formula C16H11BrF3N and a molecular weight of 354.17 g/mol. Its IUPAC name is bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile.

Molecular Properties

Compound Namebromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile
PubChem CID174367597
Molecular FormulaC16H11BrF3N
Molecular Weight354.17 g/mol
Exact Mass353.00
IUPAC Namebromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile
SMILESFC(F)(F)Br.N#CC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H11N.CBrF3/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;2-1(3,4)5/h1-11H;
InChIKeyCAFADMABFVLPTC-UHFFFAOYSA-N
XLogP5.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.17
LogP ≤ 55.54
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

benzene;3,3-diphenylprop-2-enenitrile
CID 174934225
(E)-3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 59499325
3-phenyl-3-pyridin-3-ylprop-2-enenitrile
CID 66602387
3-[4-(bromomethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 54372382
(Z)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67745537
(E)-3-(1H-indol-5-yl)-3-phenylprop-2-enenitrile
CID 124651212
(E)-3-[(E)-2-cyano-1-phenylethenyl]tellanyl-3-phenylprop-2-enenitrile
CID 13159605
lithium [(E)-2-cyano-1-phenylethenyl]azanide
CID 101430283
(4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile
CID 134849106
(Z)-3-cyano-2-phenylprop-2-enoic acid
CID 18415171
(E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile
CID 102421833
(Z)-3-(7-chloro-1H-indol-5-yl)-3-phenylprop-2-enenitrile
CID 59831763

Frequently Asked Questions

What is the IUPAC name of bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile?
The IUPAC name of bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile (CID 174367597) is bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile.
What is the SMILES notation for bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile?
The canonical SMILES for bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile is FC(F)(F)Br.N#CC=C(c1ccccc1)c1ccccc1.
What is the InChIKey of bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile?
The InChIKey is CAFADMABFVLPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N.CBrF3/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;2-1(3,4)5/h1-11H;.
What are the key properties of bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile?
bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile has a molecular weight of 354.17 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile is sourced from PubChem (CID 174367597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).