4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile

C17H10F3NO — CID 5145404

IUPAC4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
SMILESN#Cc1ccc(C=CC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H10F3NO/c18-17(19,20)15-3-1-2-14(10-15)16(22)9-8-12-4-6-13(11-21)7-5-12/h1-10H
InChIKeyPNDAOYUFTCXMKQ-UHFFFAOYSA-N
MW301.27 g/mol
LogP4.47
Rot. Bonds3

About 4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile

4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile (PubChem CID 5145404) has the molecular formula C17H10F3NO and a molecular weight of 301.27 g/mol. Its IUPAC name is 4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
PubChem CID5145404
Molecular FormulaC17H10F3NO
Molecular Weight301.27 g/mol
Exact Mass301.07
IUPAC Name4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
SMILESN#Cc1ccc(C=CC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H10F3NO/c18-17(19,20)15-3-1-2-14(10-15)16(22)9-8-12-4-6-13(11-21)7-5-12/h1-10H
InChIKeyPNDAOYUFTCXMKQ-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile
CID 52643746
3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3322189
3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
CID 56795978
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid
CID 52614208
(4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5353230
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
CID 52643863
1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 57365100
(E)-3-(2-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 141495067
N-(4-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3903026
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile?
The IUPAC name of 4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile (CID 5145404) is 4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile?
The canonical SMILES for 4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile is N#Cc1ccc(C=CC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile?
The InChIKey is PNDAOYUFTCXMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO/c18-17(19,20)15-3-1-2-14(10-15)16(22)9-8-12-4-6-13(11-21)7-5-12/h1-10H.
What are the key properties of 4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile?
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile has a molecular weight of 301.27 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile is sourced from PubChem (CID 5145404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).