N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine

C11H12BrF4N — CID 81003086

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESFc1cc(CNCCCC(F)(F)F)ccc1Br
InChIInChI=1S/C11H12BrF4N/c12-9-3-2-8(6-10(9)13)7-17-5-1-4-11(14,15)16/h2-3,6,17H,1,4-5,7H2
InChIKeyINISQUOFVQMHAD-UHFFFAOYSA-N
MW314.12 g/mol
LogP4.02
Rot. Bonds5

About N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine

N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 81003086) has the molecular formula C11H12BrF4N and a molecular weight of 314.12 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID81003086
Molecular FormulaC11H12BrF4N
Molecular Weight314.12 g/mol
Exact Mass313.01
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESFc1cc(CNCCCC(F)(F)F)ccc1Br
InChIInChI=1S/C11H12BrF4N/c12-9-3-2-8(6-10(9)13)7-17-5-1-4-11(14,15)16/h2-3,6,17H,1,4-5,7H2
InChIKeyINISQUOFVQMHAD-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine 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-[(4-bromo-3-fluorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491476
2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol
CID 113326981
N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
CID 81436257
N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113344570
2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327736
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115702494
N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81002298
3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile
CID 81436799
N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038802
2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520154
4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520237
N'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine
CID 113410128

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine (CID 81003086) is N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine is Fc1cc(CNCCCC(F)(F)F)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is INISQUOFVQMHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF4N/c12-9-3-2-8(6-10(9)13)7-17-5-1-4-11(14,15)16/h2-3,6,17H,1,4-5,7H2.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 314.12 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 81003086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).