2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile

C11H8BrClFN — CID 76922324

IUPAC2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)c1cc(Br)ccc1F
InChIInChI=1S/C11H8BrClFN/c1-2-7(6-15)11(13)9-5-8(12)3-4-10(9)14/h3-5H,2H2,1H3
InChIKeyZYYUEEVYKMXXJL-UHFFFAOYSA-N
MW288.55 g/mol
LogP4.47
Rot. Bonds2

About 2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile

2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile (PubChem CID 76922324) has the molecular formula C11H8BrClFN and a molecular weight of 288.55 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile
PubChem CID76922324
Molecular FormulaC11H8BrClFN
Molecular Weight288.55 g/mol
Exact Mass286.95
IUPAC Name2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)c1cc(Br)ccc1F
InChIInChI=1S/C11H8BrClFN/c1-2-7(6-15)11(13)9-5-8(12)3-4-10(9)14/h3-5H,2H2,1H3
InChIKeyZYYUEEVYKMXXJL-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-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile
CID 76922579
(2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile
CID 107954605
2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile
CID 79405964
2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile
CID 79405963
2-[chloro-(2,3,4-trifluorophenyl)methylidene]pentanenitrile
CID 79749946
5-bromo-2-fluorobenzenecarbothioyl chloride
CID 135378967
2-[chloro-(3-chlorophenyl)methylidene]butanenitrile
CID 76922297
2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile
CID 76922358
4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile
CID 43608246
5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide
CID 60955236
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide
CID 113273352

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile (CID 76922324) is 2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile is CCC(C#N)=C(Cl)c1cc(Br)ccc1F.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile?
The InChIKey is ZYYUEEVYKMXXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClFN/c1-2-7(6-15)11(13)9-5-8(12)3-4-10(9)14/h3-5H,2H2,1H3.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile?
2-[(5-bromo-2-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-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile is sourced from PubChem (CID 76922324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).