(2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile

C11H8BrClFN — CID 107954605

IUPAC(2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile
SMILESCC/C(C#N)=C(/Cl)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H8BrClFN/c1-2-7(6-15)11(13)8-3-4-10(14)9(12)5-8/h3-5H,2H2,1H3/b11-7-
InChIKeyBSGKHSNNZFWMSB-XFFZJAGNSA-N
MW288.55 g/mol
LogP4.47
Rot. Bonds2

About (2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile

(2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile (PubChem CID 107954605) has the molecular formula C11H8BrClFN and a molecular weight of 288.55 g/mol. Its IUPAC name is (2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile
PubChem CID107954605
Molecular FormulaC11H8BrClFN
Molecular Weight288.55 g/mol
Exact Mass286.95
IUPAC Name(2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile
SMILESCC/C(C#N)=C(/Cl)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H8BrClFN/c1-2-7(6-15)11(13)8-3-4-10(14)9(12)5-8/h3-5H,2H2,1H3/b11-7-
InChIKeyBSGKHSNNZFWMSB-XFFZJAGNSA-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-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile
CID 76922324
(2Z)-2-[chloro-(3-chloro-4-fluorophenyl)methylidene]pentanenitrile
CID 82879775
3-chloro-3-(3,4-difluorophenyl)-2-methylprop-2-enenitrile
CID 76922482
2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile
CID 79405964
3-bromo-N-ethyl-4-fluoro-N-(3-hydroxypropyl)benzamide
CID 113339415
3-bromo-N,N-dibutyl-4-fluorobenzamide
CID 103706821
1-(3-bromo-4-fluorophenyl)pentan-1-one
CID 79736061
(2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile
CID 81104313
3-bromo-N-(1-bromopropan-2-yl)-4-fluoro-N-methylbenzamide
CID 107956806
3-bromo-4-fluoro-N-methyl-N-(2-methylbutan-2-yl)benzamide
CID 103707583
3-bromo-N-ethyl-4-fluoro-N-(4-fluorophenyl)benzamide
CID 103706641
3-bromo-4-fluorobenzoyl bromide
CID 3018761

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile?
The IUPAC name of (2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile (CID 107954605) is (2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile.
What is the SMILES notation for (2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile?
The canonical SMILES for (2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile is CC/C(C#N)=C(/Cl)c1ccc(F)c(Br)c1.
What is the InChIKey of (2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile?
The InChIKey is BSGKHSNNZFWMSB-XFFZJAGNSA-N. The full InChI is InChI=1S/C11H8BrClFN/c1-2-7(6-15)11(13)8-3-4-10(14)9(12)5-8/h3-5H,2H2,1H3/b11-7-.
What are the key properties of (2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile?
(2Z)-2-[(3-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 (2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile is sourced from PubChem (CID 107954605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).