2-bromo-N-(3-cyano-4-fluorophenyl)butanamide

C11H10BrFN2O — CID 62855843

IUPAC2-bromo-N-(3-cyano-4-fluorophenyl)butanamide
SMILESCCC(Br)C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C11H10BrFN2O/c1-2-9(12)11(16)15-8-3-4-10(13)7(5-8)6-14/h3-5,9H,2H2,1H3,(H,15,16)
InChIKeyMCBICCVVVIMIKH-UHFFFAOYSA-N
MW285.12 g/mol
LogP2.81
Rot. Bonds3

About 2-bromo-N-(3-cyano-4-fluorophenyl)butanamide

2-bromo-N-(3-cyano-4-fluorophenyl)butanamide (PubChem CID 62855843) has the molecular formula C11H10BrFN2O and a molecular weight of 285.12 g/mol. Its IUPAC name is 2-bromo-N-(3-cyano-4-fluorophenyl)butanamide.

Molecular Properties

Compound Name2-bromo-N-(3-cyano-4-fluorophenyl)butanamide
PubChem CID62855843
Molecular FormulaC11H10BrFN2O
Molecular Weight285.12 g/mol
Exact Mass284.00
IUPAC Name2-bromo-N-(3-cyano-4-fluorophenyl)butanamide
SMILESCCC(Br)C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C11H10BrFN2O/c1-2-9(12)11(16)15-8-3-4-10(13)7(5-8)6-14/h3-5,9H,2H2,1H3,(H,15,16)
InChIKeyMCBICCVVVIMIKH-UHFFFAOYSA-N
XLogP2.81
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-fluoro-3-methylphenyl)butanamide
CID 62856020
(2S)-2-bromo-N-(3-chloro-4-fluorophenyl)butanamide
CID 92864164
2-bromo-N-(5-chloro-2-cyanophenyl)butanamide
CID 60723141
2-amino-N-(3-cyano-4-fluorophenyl)-3-methoxypropanamide
CID 81088111
5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide
CID 113440983
3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea
CID 78925778
methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate
CID 103247896
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
1-(3-cyano-4-fluorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110932007
2-chloro-N-(3-cyano-4-fluorophenyl)prop-2-enamide
CID 130856187
N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide
CID 62317351
N-(3-cyano-4-fluorophenyl)-2-(2-methylphenyl)acetamide
CID 62315790

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-cyano-4-fluorophenyl)butanamide?
The IUPAC name of 2-bromo-N-(3-cyano-4-fluorophenyl)butanamide (CID 62855843) is 2-bromo-N-(3-cyano-4-fluorophenyl)butanamide.
What is the SMILES notation for 2-bromo-N-(3-cyano-4-fluorophenyl)butanamide?
The canonical SMILES for 2-bromo-N-(3-cyano-4-fluorophenyl)butanamide is CCC(Br)C(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-bromo-N-(3-cyano-4-fluorophenyl)butanamide?
The InChIKey is MCBICCVVVIMIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O/c1-2-9(12)11(16)15-8-3-4-10(13)7(5-8)6-14/h3-5,9H,2H2,1H3,(H,15,16).
What are the key properties of 2-bromo-N-(3-cyano-4-fluorophenyl)butanamide?
2-bromo-N-(3-cyano-4-fluorophenyl)butanamide has a molecular weight of 285.12 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-cyano-4-fluorophenyl)butanamide is sourced from PubChem (CID 62855843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).