4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile

C13H16BrFN2 — CID 65248662

IUPAC4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCNCc1cc(F)ccc1Br
InChIInChI=1S/C13H16BrFN2/c1-13(2,9-16)5-6-17-8-10-7-11(15)3-4-12(10)14/h3-4,7,17H,5-6,8H2,1-2H3
InChIKeyDOYAUASBGIMODJ-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.62
Rot. Bonds5

About 4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile

4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile (PubChem CID 65248662) has the molecular formula C13H16BrFN2 and a molecular weight of 299.19 g/mol. Its IUPAC name is 4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile
PubChem CID65248662
Molecular FormulaC13H16BrFN2
Molecular Weight299.19 g/mol
Exact Mass298.05
IUPAC Name4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCNCc1cc(F)ccc1Br
InChIInChI=1S/C13H16BrFN2/c1-13(2,9-16)5-6-17-8-10-7-11(15)3-4-12(10)14/h3-4,7,17H,5-6,8H2,1-2H3
InChIKeyDOYAUASBGIMODJ-UHFFFAOYSA-N
XLogP3.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
CID 55191408
1-(2-bromo-5-fluorophenyl)-N-methylmethanamine;hydrochloride
CID 86811714
(E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine
CID 115777551
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine
CID 106451724
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine
CID 113287438
2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide
CID 102675065
(3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 97102273
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077
4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile
CID 65248851
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-methylaniline
CID 28532250

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile (CID 65248662) is 4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCNCc1cc(F)ccc1Br.
What is the InChIKey of 4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile?
The InChIKey is DOYAUASBGIMODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2/c1-13(2,9-16)5-6-17-8-10-7-11(15)3-4-12(10)14/h3-4,7,17H,5-6,8H2,1-2H3.
What are the key properties of 4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile?
4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile has a molecular weight of 299.19 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65248662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).