2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile

C11H8BrClFN — CID 76922578

IUPAC2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)c1ccc(F)cc1Br
InChIInChI=1S/C11H8BrClFN/c1-2-7(6-15)11(13)9-4-3-8(14)5-10(9)12/h3-5H,2H2,1H3
InChIKeyHPSODXZHVJEURG-UHFFFAOYSA-N
MW288.55 g/mol
LogP4.47
Rot. Bonds2

About 2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile

2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile (PubChem CID 76922578) has the molecular formula C11H8BrClFN and a molecular weight of 288.55 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile
PubChem CID76922578
Molecular FormulaC11H8BrClFN
Molecular Weight288.55 g/mol
Exact Mass286.95
IUPAC Name2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)c1ccc(F)cc1Br
InChIInChI=1S/C11H8BrClFN/c1-2-7(6-15)11(13)9-4-3-8(14)5-10(9)12/h3-5H,2H2,1H3
InChIKeyHPSODXZHVJEURG-UHFFFAOYSA-N
XLogP4.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile
CID 76986097
3-(2-bromo-4-fluorophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922594
(2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile
CID 81104313
3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile
CID 76922437
2-[chloro-(2,3,4-trifluorophenyl)methylidene]pentanenitrile
CID 79749946
cyanomethyl 2-bromo-4-fluorobenzoate
CID 146417221
2-[chloro-(3-chlorophenyl)methylidene]butanenitrile
CID 76922297
2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile
CID 79405963
1-(2-bromo-4-fluorophenyl)pent-3-yn-1-one
CID 114964942
(2-bromo-4-fluorophenyl)-(2,4-difluorophenyl)methanone
CID 43160008
1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one
CID 114978563
2-bromo-4-fluorobenzohydrazide
CID 16780865

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile (CID 76922578) is 2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile is CCC(C#N)=C(Cl)c1ccc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile?
The InChIKey is HPSODXZHVJEURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClFN/c1-2-7(6-15)11(13)9-4-3-8(14)5-10(9)12/h3-5H,2H2,1H3.
What are the key properties of 2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile?
2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile has a molecular weight of 288.55 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile is sourced from PubChem (CID 76922578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).