4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile

C16H9F2NO — CID 17469018

IUPAC4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1
InChIInChI=1S/C16H9F2NO/c17-14-2-1-3-15(18)13(14)8-9-16(20)12-6-4-11(10-19)5-7-12/h1-9H/b9-8+
InChIKeyIFUBKQIEBMBHHV-CMDGGOBGSA-N
MW269.25 g/mol
LogP3.73
Rot. Bonds3

About 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile

4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile (PubChem CID 17469018) has the molecular formula C16H9F2NO and a molecular weight of 269.25 g/mol. Its IUPAC name is 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile
PubChem CID17469018
Molecular FormulaC16H9F2NO
Molecular Weight269.25 g/mol
Exact Mass269.07
IUPAC Name4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1
InChIInChI=1S/C16H9F2NO/c17-14-2-1-3-15(18)13(14)8-9-16(20)12-6-4-11(10-19)5-7-12/h1-9H/b9-8+
InChIKeyIFUBKQIEBMBHHV-CMDGGOBGSA-N
XLogP3.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 53.73
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

(E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 121234286
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031
(E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one
CID 7967102
(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 96883033
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide
CID 175356553
4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
CID 71317688
2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 135025586
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 6212939
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832942
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820
4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile
CID 3813825

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile (CID 17469018) is 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile is N#Cc1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1.
What is the InChIKey of 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile?
The InChIKey is IFUBKQIEBMBHHV-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H9F2NO/c17-14-2-1-3-15(18)13(14)8-9-16(20)12-6-4-11(10-19)5-7-12/h1-9H/b9-8+.
What are the key properties of 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile?
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile has a molecular weight of 269.25 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile is sourced from PubChem (CID 17469018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).