3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile

C17H10F3NO — CID 52643746

IUPAC3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile
SMILESN#Cc1cccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H10F3NO/c18-17(19,20)15-7-4-12(5-8-15)6-9-16(22)14-3-1-2-13(10-14)11-21/h1-10H/b9-6+
InChIKeyMOMXRKLYQWIYHD-RMKNXTFCSA-N
MW301.27 g/mol
LogP4.47
Rot. Bonds3

About 3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile

3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile (PubChem CID 52643746) has the molecular formula C17H10F3NO and a molecular weight of 301.27 g/mol. Its IUPAC name is 3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile
PubChem CID52643746
Molecular FormulaC17H10F3NO
Molecular Weight301.27 g/mol
Exact Mass301.07
IUPAC Name3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile
SMILESN#Cc1cccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H10F3NO/c18-17(19,20)15-7-4-12(5-8-15)6-9-16(22)14-3-1-2-13(10-14)11-21/h1-10H/b9-6+
InChIKeyMOMXRKLYQWIYHD-RMKNXTFCSA-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-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
CID 56795978
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
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
3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile
CID 52643763
3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile
CID 75891011
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
CID 52643867
3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 75459966
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 76862992
3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3322189
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile?
The IUPAC name of 3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile (CID 52643746) is 3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile is N#Cc1cccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile?
The InChIKey is MOMXRKLYQWIYHD-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H10F3NO/c18-17(19,20)15-7-4-12(5-8-15)6-9-16(22)14-3-1-2-13(10-14)11-21/h1-10H/b9-6+.
What are the key properties of 3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile?
3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]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 3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile is sourced from PubChem (CID 52643746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).