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

C12H10BrClFN — CID 79405964

IUPAC2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1ccc(Br)cc1F
InChIInChI=1S/C12H10BrClFN/c1-2-3-8(7-16)12(14)10-5-4-9(13)6-11(10)15/h4-6H,2-3H2,1H3
InChIKeyMGDAJXGSCLOQRW-UHFFFAOYSA-N
MW302.57 g/mol
LogP4.86
Rot. Bonds3

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

2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile (PubChem CID 79405964) has the molecular formula C12H10BrClFN and a molecular weight of 302.57 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile
PubChem CID79405964
Molecular FormulaC12H10BrClFN
Molecular Weight302.57 g/mol
Exact Mass300.97
IUPAC Name2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1ccc(Br)cc1F
InChIInChI=1S/C12H10BrClFN/c1-2-3-8(7-16)12(14)10-5-4-9(13)6-11(10)15/h4-6H,2-3H2,1H3
InChIKeyMGDAJXGSCLOQRW-UHFFFAOYSA-N
XLogP4.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.57
LogP ≤ 54.86
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-methylphenyl)-chloromethylidene]pentanenitrile
CID 79405963
2-[chloro-(2,3,4-trifluorophenyl)methylidene]pentanenitrile
CID 79749946
2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile
CID 76922324
2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile
CID 76922579
(2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile
CID 81477422
2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile
CID 79404782
2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile
CID 79404565
4-bromo-1-(1-chloropropa-1,2-dienyl)-2-fluorobenzene
CID 89112423
2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile
CID 79405851
4-bromo-2-fluoro-N-methyl-N-propylbenzamide
CID 43271494
(2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile
CID 107954605
4-bromo-N-butan-2-yl-N-ethyl-2-fluorobenzamide
CID 43274768

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile (CID 79405964) is 2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile is CCCC(C#N)=C(Cl)c1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile?
The InChIKey is MGDAJXGSCLOQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFN/c1-2-3-8(7-16)12(14)10-5-4-9(13)6-11(10)15/h4-6H,2-3H2,1H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile?
2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile has a molecular weight of 302.57 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile is sourced from PubChem (CID 79405964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).