3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile

C17H10F3NO — CID 2820360

IUPAC3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10F3NO/c18-17(19,20)15-8-4-7-13(10-15)16(22)14(11-21)9-12-5-2-1-3-6-12/h1-10H
InChIKeyVPJRCQRARXVQGQ-UHFFFAOYSA-N
MW301.27 g/mol
LogP4.50
Rot. Bonds3

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

3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile (PubChem CID 2820360) has the molecular formula C17H10F3NO and a molecular weight of 301.27 g/mol. Its IUPAC name is 3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
PubChem CID2820360
Molecular FormulaC17H10F3NO
Molecular Weight301.27 g/mol
Exact Mass301.07
IUPAC Name3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10F3NO/c18-17(19,20)15-8-4-7-13(10-15)16(22)14(11-21)9-12-5-2-1-3-6-12/h1-10H
InChIKeyVPJRCQRARXVQGQ-UHFFFAOYSA-N
XLogP4.50
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate
CID 2821204
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
(2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile
CID 10317065
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
(E)-2-benzoyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 6174511
2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2795844
(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
(E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile
CID 6089642
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 5015167

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The IUPAC name of 3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile (CID 2820360) is 3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile.
What is the SMILES notation for 3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The canonical SMILES for 3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile is N#CC(=Cc1ccccc1)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The InChIKey is VPJRCQRARXVQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO/c18-17(19,20)15-8-4-7-13(10-15)16(22)14(11-21)9-12-5-2-1-3-6-12/h1-10H.
What are the key properties of 3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile?
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile has a molecular weight of 301.27 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile is sourced from PubChem (CID 2820360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).