(E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile

C16H9BrFNO — CID 9337863

IUPAC(E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Br)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H9BrFNO/c17-14-3-1-2-11(9-14)8-13(10-19)16(20)12-4-6-15(18)7-5-12/h1-9H/b13-8+
InChIKeyPJKXDTLFOFGLMO-MDWZMJQESA-N
MW330.16 g/mol
LogP4.38
Rot. Bonds3

About (E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile

(E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile (PubChem CID 9337863) has the molecular formula C16H9BrFNO and a molecular weight of 330.16 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
PubChem CID9337863
Molecular FormulaC16H9BrFNO
Molecular Weight330.16 g/mol
Exact Mass328.99
IUPAC Name(E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Br)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H9BrFNO/c17-14-3-1-2-11(9-14)8-13(10-19)16(20)12-4-6-15(18)7-5-12/h1-9H/b13-8+
InChIKeyPJKXDTLFOFGLMO-MDWZMJQESA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338136
(E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 9337914
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
(E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 9337835
(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
CID 27114866
(2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile
CID 9337821
(E)-2-(4-fluorobenzoyl)-3-(furan-2-yl)prop-2-enenitrile
CID 9337840
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338156
(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
CID 21381885
(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile
CID 4828488
(Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 2423313

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile (CID 9337863) is (E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile is N#C/C(=C\c1cccc(Br)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile?
The InChIKey is PJKXDTLFOFGLMO-MDWZMJQESA-N. The full InChI is InChI=1S/C16H9BrFNO/c17-14-3-1-2-11(9-14)8-13(10-19)16(20)12-4-6-15(18)7-5-12/h1-9H/b13-8+.
What are the key properties of (E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile?
(E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile has a molecular weight of 330.16 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 9337863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).