5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile

C16H9BrFNO — CID 118261800

IUPAC5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(/C=C/C(=O)c2cccc(Br)c2)ccc1F
InChIInChI=1S/C16H9BrFNO/c17-14-3-1-2-12(9-14)16(20)7-5-11-4-6-15(18)13(8-11)10-19/h1-9H/b7-5+
InChIKeyVARXXQUHSNVYKM-FNORWQNLSA-N
MW330.16 g/mol
LogP4.36
Rot. Bonds3

About 5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile

5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile (PubChem CID 118261800) has the molecular formula C16H9BrFNO and a molecular weight of 330.16 g/mol. Its IUPAC name is 5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile
PubChem CID118261800
Molecular FormulaC16H9BrFNO
Molecular Weight330.16 g/mol
Exact Mass328.99
IUPAC Name5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(/C=C/C(=O)c2cccc(Br)c2)ccc1F
InChIInChI=1S/C16H9BrFNO/c17-14-3-1-2-12(9-14)16(20)7-5-11-4-6-15(18)13(8-11)10-19/h1-9H/b7-5+
InChIKeyVARXXQUHSNVYKM-FNORWQNLSA-N
XLogP4.36
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-1-(3-Bromophenyl)-3-phenylprop-2-en-1-one
CID 5801435
3-Bromobenzophenone
CID 70548
(2E)-3-(3-Bromophenyl)-1-phenylprop-2-en-1-one
CID 5378271
4-(4-Bromophenyl)-4-oxobutanenitrile
CID 13496887
3-(3-Bromophenyl)-3-oxopropanenitrile
CID 2756839
3-Benzoylbenzonitrile
CID 80221
3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 12340081
(E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one
CID 57398027
3-(3-Oxo-3-phenyl-1-propenyl)benzonitrile
CID 5388550
(4-Bromophenyl)(4-fluorophenyl)methanone
CID 74951
4-(4-Bromophenyl)-4-oxo-2-phenylbutanenitrile
CID 314028
(4-Bromo-2-fluorophenyl)(phenyl)methanone
CID 11150151

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile (CID 118261800) is 5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile is N#Cc1cc(/C=C/C(=O)c2cccc(Br)c2)ccc1F.
What is the InChIKey of 5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile?
The InChIKey is VARXXQUHSNVYKM-FNORWQNLSA-N. The full InChI is InChI=1S/C16H9BrFNO/c17-14-3-1-2-12(9-14)16(20)7-5-11-4-6-15(18)13(8-11)10-19/h1-9H/b7-5+.
What are the key properties of 5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile?
5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile has a molecular weight of 330.16 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-fluorobenzonitrile is sourced from PubChem (CID 118261800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).