2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile

C16H7F4NO — CID 135025586

IUPAC2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile
SMILESN#Cc1c(F)c(F)c(/C=C/C(=O)c2ccccc2)c(F)c1F
InChIInChI=1S/C16H7F4NO/c17-13-10(14(18)16(20)11(8-21)15(13)19)6-7-12(22)9-4-2-1-3-5-9/h1-7H/b7-6+
InChIKeyCWNRAMFVCRYIFM-VOTSOKGWSA-N
MW305.23 g/mol
LogP4.01
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile

2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile (PubChem CID 135025586) has the molecular formula C16H7F4NO and a molecular weight of 305.23 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile
PubChem CID135025586
Molecular FormulaC16H7F4NO
Molecular Weight305.23 g/mol
Exact Mass305.05
IUPAC Name2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile
SMILESN#Cc1c(F)c(F)c(/C=C/C(=O)c2ccccc2)c(F)c1F
InChIInChI=1S/C16H7F4NO/c17-13-10(14(18)16(20)11(8-21)15(13)19)6-7-12(22)9-4-2-1-3-5-9/h1-7H/b7-6+
InChIKeyCWNRAMFVCRYIFM-VOTSOKGWSA-N
XLogP4.01
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile
CID 17469018
3-(2,3-difluorophenyl)-1-phenylprop-2-en-1-one
CID 72689101
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid
CID 154111698
(E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 8853474
(E)-1-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 5357476
[(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate
CID 139188060
(E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 9448324
(E)-1-(2-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 6160846
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile (CID 135025586) is 2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile is N#Cc1c(F)c(F)c(/C=C/C(=O)c2ccccc2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile?
The InChIKey is CWNRAMFVCRYIFM-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H7F4NO/c17-13-10(14(18)16(20)11(8-21)15(13)19)6-7-12(22)9-4-2-1-3-5-9/h1-7H/b7-6+.
What are the key properties of 2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile?
2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile has a molecular weight of 305.23 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile is sourced from PubChem (CID 135025586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).